3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid

C12H6Cl2FNO3S — CID 43171762

IUPAC3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl2FNO3S/c13-6-4-7(14)8(15)3-5(6)11(17)16-9-1-2-20-10(9)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyBVTJNSULKIQYHD-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.14
Rot. Bonds3

About 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid

3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 43171762) has the molecular formula C12H6Cl2FNO3S and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID43171762
Molecular FormulaC12H6Cl2FNO3S
Molecular Weight334.16 g/mol
Exact Mass332.94
IUPAC Name3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl2FNO3S/c13-6-4-7(14)8(15)3-5(6)11(17)16-9-1-2-20-10(9)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyBVTJNSULKIQYHD-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-difluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16776930
3-[(2-fluoro-5-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 55083070
3-[(2-bromo-4-chlorobenzoyl)amino]thiophene-2-carboxylic acid
CID 114024343
3-[(2-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 16771343
methyl 3-[(2-chloro-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 6470591
3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 107948948
2,4-dichloro-N-(2,4-dimethoxyphenyl)-5-fluorobenzamide
CID 9192573
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
2-[(2,4-dichloro-5-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63653408
2,4-dichloro-5-fluoro-N-pyridin-4-ylbenzamide
CID 27700283
N-(3-bromo-4-pyridinyl)-2,4-dichloro-5-fluorobenzamide
CID 75390644
2,4-dichloro-N-(5-chloro-2-morpholin-4-ylphenyl)-5-fluorobenzamide
CID 55386691

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 43171762) is 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid is O=C(Nc1ccsc1C(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is BVTJNSULKIQYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FNO3S/c13-6-4-7(14)8(15)3-5(6)11(17)16-9-1-2-20-10(9)12(18)19/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 334.16 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-5-fluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).