diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C27H29N3O8S2 — CID 121041425

IUPACdiethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C27H29N3O8S2/c1-4-37-26(32)23-20-14-15-30(27(33)38-5-2)16-22(20)39-25(23)28-24(31)19-8-6-7-9-21(19)29-40(34,35)18-12-10-17(36-3)11-13-18/h6-13,29H,4-5,14-16H2,1-3H3,(H,28,31)
InChIKeyNGZGKQKAIHOJQD-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.50
Rot. Bonds9

About diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 121041425) has the molecular formula C27H29N3O8S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID121041425
Molecular FormulaC27H29N3O8S2
Molecular Weight587.68 g/mol
Exact Mass587.14
IUPAC Namediethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C27H29N3O8S2/c1-4-37-26(32)23-20-14-15-30(27(33)38-5-2)16-22(20)39-25(23)28-24(31)19-8-6-7-9-21(19)29-40(34,35)18-12-10-17(36-3)11-13-18/h6-13,29H,4-5,14-16H2,1-3H3,(H,28,31)
InChIKeyNGZGKQKAIHOJQD-UHFFFAOYSA-N
XLogP4.50
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993474
methyl 6-benzyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121041383
diethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 121041623
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121045252
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 12015393
diethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3656834
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
ethyl 6-acetyl-2-[(2-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18577008
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000
diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 121041425) is diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is NGZGKQKAIHOJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8S2/c1-4-37-26(32)23-20-14-15-30(27(33)38-5-2)16-22(20)39-25(23)28-24(31)19-8-6-7-9-21(19)29-40(34,35)18-12-10-17(36-3)11-13-18/h6-13,29H,4-5,14-16H2,1-3H3,(H,28,31).
What are the key properties of diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 587.68 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 121041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).