3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H12ClNO3S — CID 76907271

IUPAC3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccc(C=CC(=O)O)s2)cc1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)17-15(20)13-6-4-11(21-13)5-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyHJUFAPDHICRVEE-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

About 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907271) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76907271
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccc(C=CC(=O)O)s2)cc1Cl
InChIInChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)17-15(20)13-6-4-11(21-13)5-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyHJUFAPDHICRVEE-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907062
3-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107630203
5-acetyl-N-(3-chloro-4-methylphenyl)thiophene-2-carboxamide
CID 18089373
3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906313
3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906343
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
4-amino-N-(3-chloro-4-methylphenyl)-5-methylthiophene-2-carboxamide
CID 61091195
(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114389191
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906560
3-[5-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76930156

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76907271) is 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccc(NC(=O)c2ccc(C=CC(=O)O)s2)cc1Cl.
What is the InChIKey of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HJUFAPDHICRVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-2-3-10(8-12(9)16)17-15(20)13-6-4-11(21-13)5-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 321.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).