2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid

C13H11ClN2O3S — CID 43515064

IUPAC2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-7-2-3-8(6-10(7)14)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKBBSIKKUHKXOSN-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.05
Rot. Bonds3

About 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 43515064) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID43515064
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-7-2-3-8(6-10(7)14)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKBBSIKKUHKXOSN-UHFFFAOYSA-N
XLogP4.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113495
2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
CID 43357356
2-[(3-hydroxy-4-methoxyphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114184
2-[(3-chloro-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113551
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171476
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114163
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113553
5-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylthiophene-2-carboxylic acid
CID 43515062
2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 59767724
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid (CID 43515064) is 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid is Cc1ccc(NC(=O)Nc2sccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is KBBSIKKUHKXOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7-2-3-8(6-10(7)14)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 310.76 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).