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

C25H25ClN2O5S2 — CID 126412699

IUPACmethyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O5S2/c1-14-7-6-9-19(15(14)2)28-35(31,32)21-13-16(11-12-18(21)26)23(29)27-24-22(25(30)33-3)17-8-4-5-10-20(17)34-24/h6-7,9,11-13,28H,4-5,8,10H2,1-3H3,(H,27,29)
InChIKeyBQIRBLVNWLRDDR-UHFFFAOYSA-N
MW533.07 g/mol
LogP5.74
Rot. Bonds6

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

methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126412699) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126412699
Molecular FormulaC25H25ClN2O5S2
Molecular Weight533.07 g/mol
Exact Mass532.09
IUPAC Namemethyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O5S2/c1-14-7-6-9-19(15(14)2)28-35(31,32)21-13-16(11-12-18(21)26)23(29)27-24-22(25(30)33-3)17-8-4-5-10-20(17)34-24/h6-7,9,11-13,28H,4-5,8,10H2,1-3H3,(H,27,29)
InChIKeyBQIRBLVNWLRDDR-UHFFFAOYSA-N
XLogP5.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126415584
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4305179
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(2-chloro-5-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697891
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126412699) is methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BQIRBLVNWLRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-14-7-6-9-19(15(14)2)28-35(31,32)21-13-16(11-12-18(21)26)23(29)27-24-22(25(30)33-3)17-8-4-5-10-20(17)34-24/h6-7,9,11-13,28H,4-5,8,10H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 533.07 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126412699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).