N1D

7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one

Created: 2015-04-03
Last modified:  2015-04-22

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count61
Aromatic Bond Count11
2D diagram of N1D
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Chemical Component Summary

Name7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
Systematic Name (OpenEye OEToolkits)7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
FormulaC22 H25 N3 O6 S2
Molecular Weight491.58
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.7.6CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC
InChIInChI1.03 InChI=1S/C22H25N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKeyInChI1.03 BEIFGZXXCPXAAY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3769979
PubChem 91668542
ChEMBL CHEMBL3769979