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

C25H24ClN3O7S2 — CID 43993474

IUPAC3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C25H24ClN3O7S2/c1-3-36-24(31)21-18-12-13-29(25(32)35-2)14-20(18)37-23(21)27-22(30)17-6-4-5-7-19(17)28-38(33,34)16-10-8-15(26)9-11-16/h4-11,28H,3,12-14H2,1-2H3,(H,27,30)
InChIKeyAVQIHKCBDYZCKU-UHFFFAOYSA-N
MW578.07 g/mol
LogP4.76
Rot. Bonds7

About 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

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 (PubChem CID 43993474) has the molecular formula C25H24ClN3O7S2 and a molecular weight of 578.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993474
Molecular FormulaC25H24ClN3O7S2
Molecular Weight578.07 g/mol
Exact Mass577.07
IUPAC Name3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2
InChIInChI=1S/C25H24ClN3O7S2/c1-3-36-24(31)21-18-12-13-29(25(32)35-2)14-20(18)37-23(21)27-22(30)17-6-4-5-7-19(17)28-38(33,34)16-10-8-15(26)9-11-16/h4-11,28H,3,12-14H2,1-2H3,(H,27,30)
InChIKeyAVQIHKCBDYZCKU-UHFFFAOYSA-N
XLogP4.76
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

diethyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 121041425
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
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 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
diethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 121041623
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
3-O-ethyl 6-O-methyl 2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018046
methyl 6-benzyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121041383
3-O-ethyl 6-O-methyl 2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018000

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2.
What is the InChIKey of 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?
The InChIKey is AVQIHKCBDYZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S2/c1-3-36-24(31)21-18-12-13-29(25(32)35-2)14-20(18)37-23(21)27-22(30)17-6-4-5-7-19(17)28-38(33,34)16-10-8-15(26)9-11-16/h4-11,28H,3,12-14H2,1-2H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 578.07 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43993474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).