4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid

C13H13ClFNO3S — CID 120531229

IUPAC4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFNO3S/c14-9-2-1-8(7-10(9)15)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyJAIKLAJZBJQSJG-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.56
Rot. Bonds3

About 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid

4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid (PubChem CID 120531229) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
PubChem CID120531229
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFNO3S/c14-9-2-1-8(7-10(9)15)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyJAIKLAJZBJQSJG-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-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

1-[(4-chloro-3-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107997810
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535
4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
CID 120531087
1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351057
4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
CID 120688528
N-[1-(bromomethyl)cyclopentyl]-4-chloro-3-fluorobenzamide
CID 107993984
1-[(4-chloro-3-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 107997812
4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid
CID 120531183
1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid (CID 120531229) is 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid?
The InChIKey is JAIKLAJZBJQSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c14-9-2-1-8(7-10(9)15)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid?
4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).