4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid

C20H12BrNO3S2 — CID 58191562

IUPAC4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2sccc2c1
InChIInChI=1S/C20H12BrNO3S2/c21-14-4-1-11(2-5-14)18-17(20(24)25)15(10-27-18)22-19(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25)
InChIKeyMVQPFRLXGLPPAJ-UHFFFAOYSA-N
MW458.36 g/mol
LogP6.34
Rot. Bonds4

About 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid

4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid (PubChem CID 58191562) has the molecular formula C20H12BrNO3S2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
PubChem CID58191562
Molecular FormulaC20H12BrNO3S2
Molecular Weight458.36 g/mol
Exact Mass456.94
IUPAC Name4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2sccc2c1
InChIInChI=1S/C20H12BrNO3S2/c21-14-4-1-11(2-5-14)18-17(20(24)25)15(10-27-18)22-19(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25)
InChIKeyMVQPFRLXGLPPAJ-UHFFFAOYSA-N
XLogP6.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123854717
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191425
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
CID 89202296
CID 89202296
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333
2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123933657
2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 67052255

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid (CID 58191562) is 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
The InChIKey is MVQPFRLXGLPPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO3S2/c21-14-4-1-11(2-5-14)18-17(20(24)25)15(10-27-18)22-19(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25).
What are the key properties of 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid?
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid has a molecular weight of 458.36 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).