4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid

C16H10BrNO3S2 — CID 58295605

IUPAC4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1
InChIInChI=1S/C16H10BrNO3S2/c17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h1-8H,(H,18,19)(H,20,21)
InChIKeyZSPTUNQOGBPAMU-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.19
Rot. Bonds4

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

4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58295605) has the molecular formula C16H10BrNO3S2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58295605
Molecular FormulaC16H10BrNO3S2
Molecular Weight408.30 g/mol
Exact Mass406.93
IUPAC Name4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1
InChIInChI=1S/C16H10BrNO3S2/c17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h1-8H,(H,18,19)(H,20,21)
InChIKeyZSPTUNQOGBPAMU-UHFFFAOYSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxamide;4-(2-bromophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
CID 159373594
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate
CID 91318896
N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 17412743
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 42981562
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25227242

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (CID 58295605) is 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2Br)c1C(=O)O)c1cccs1.
What is the InChIKey of 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is ZSPTUNQOGBPAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3S2/c17-11-5-2-1-4-9(11)10-8-23-15(13(10)16(20)21)18-14(19)12-6-3-7-22-12/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 408.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).