ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H25ClN2O5S2 — CID 126415584

IUPACethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O5S2/c1-3-33-25(30)22-17-9-5-7-11-20(17)34-24(22)27-23(29)16-12-13-18(26)21(14-16)35(31,32)28-19-10-6-4-8-15(19)2/h4,6,8,10,12-14,28H,3,5,7,9,11H2,1-2H3,(H,27,29)
InChIKeyVCQHLJDBGKSVBE-UHFFFAOYSA-N
MW533.07 g/mol
LogP5.82
Rot. Bonds7

About ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126415584) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126415584
Molecular FormulaC25H25ClN2O5S2
Molecular Weight533.07 g/mol
Exact Mass532.09
IUPAC Nameethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O5S2/c1-3-33-25(30)22-17-9-5-7-11-20(17)34-24(22)27-23(29)16-12-13-18(26)21(14-16)35(31,32)28-19-10-6-4-8-15(19)2/h4,6,8,10,12-14,28H,3,5,7,9,11H2,1-2H3,(H,27,29)
InChIKeyVCQHLJDBGKSVBE-UHFFFAOYSA-N
XLogP5.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126412699
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4305179
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[3-[(2,5-dichlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4249169
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
4-chloro-N-(3,5-dichlorophenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4213074
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126415584) is ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VCQHLJDBGKSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-3-33-25(30)22-17-9-5-7-11-20(17)34-24(22)27-23(29)16-12-13-18(26)21(14-16)35(31,32)28-19-10-6-4-8-15(19)2/h4,6,8,10,12-14,28H,3,5,7,9,11H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 533.07 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126415584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).