2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid

C20H12ClN3O4S2 — CID 67518142

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1nccs1
InChIInChI=1S/C20H12ClN3O4S2/c21-15-12-3-1-2-4-14(12)30-16(15)17(25)24-13-9-10(5-6-11(13)20(27)28)23-18(26)19-22-7-8-29-19/h1-9H,(H,23,26)(H,24,25)(H,27,28)
InChIKeyYZHIOAHWXKPLJN-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.21
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid (PubChem CID 67518142) has the molecular formula C20H12ClN3O4S2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid
PubChem CID67518142
Molecular FormulaC20H12ClN3O4S2
Molecular Weight457.92 g/mol
Exact Mass457.00
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1nccs1
InChIInChI=1S/C20H12ClN3O4S2/c21-15-12-3-1-2-4-14(12)30-16(15)17(25)24-13-9-10(5-6-11(13)20(27)28)23-18(26)19-22-7-8-29-19/h1-9H,(H,23,26)(H,24,25)(H,27,28)
InChIKeyYZHIOAHWXKPLJN-UHFFFAOYSA-N
XLogP5.21
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
CID 155549305
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 155569657
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1010853

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid (CID 67518142) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1nccs1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid?
The InChIKey is YZHIOAHWXKPLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4S2/c21-15-12-3-1-2-4-14(12)30-16(15)17(25)24-13-9-10(5-6-11(13)20(27)28)23-18(26)19-22-7-8-29-19/h1-9H,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid has a molecular weight of 457.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid is sourced from PubChem (CID 67518142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).