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

C15H14ClNO3S — CID 43357356

IUPAC2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1ccc(CCC(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-3,6-8H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyNIFDTLSIKRIWPW-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.98
Rot. Bonds5

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

2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 43357356) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID43357356
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1ccc(CCC(=O)Nc2sccc2C(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-3,6-8H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyNIFDTLSIKRIWPW-UHFFFAOYSA-N
XLogP3.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 69408719
2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 43515064
2-(3-pyridin-4-ylpropanoylamino)thiophene-3-carboxylic acid
CID 113269888
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171476
3-(3-chloro-4-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 24555170
3-(3-chloro-4-methylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 18267524
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-N-methylbenzamide
CID 34755714
3-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylbenzamide
CID 34577318
3-(3-chloro-4-methylphenyl)-N-(1H-imidazol-2-yl)propanamide
CID 60967807
3-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)propanamide
CID 18124058
3-(3-chloro-4-methylphenyl)-N-(1H-pyrazol-4-yl)propanamide
CID 43429706
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
CID 43619035

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid (CID 43357356) is 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid is Cc1ccc(CCC(=O)Nc2sccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is NIFDTLSIKRIWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9-2-3-10(8-12(9)16)4-5-13(18)17-14-11(15(19)20)6-7-21-14/h2-3,6-8H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 323.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43357356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).