3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H10ClNO3S — CID 79684651

IUPAC3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)Nc2cccc(Cl)c2)cs1
InChIInChI=1S/C14H10ClNO3S/c15-10-2-1-3-11(7-10)16-14(19)9-6-12(20-8-9)4-5-13(17)18/h1-8H,(H,16,19)(H,17,18)
InChIKeyGREQARDYOHIRSE-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.75
Rot. Bonds4

About 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684651) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79684651
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)Nc2cccc(Cl)c2)cs1
InChIInChI=1S/C14H10ClNO3S/c15-10-2-1-3-11(7-10)16-14(19)9-6-12(20-8-9)4-5-13(17)18/h1-8H,(H,16,19)(H,17,18)
InChIKeyGREQARDYOHIRSE-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.75
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-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684085
3-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
3-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684734
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-chloro-N-(3-methylphenyl)benzamide
CID 722373

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79684651) is 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)Nc2cccc(Cl)c2)cs1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GREQARDYOHIRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-10-2-1-3-11(7-10)16-14(19)9-6-12(20-8-9)4-5-13(17)18/h1-8H,(H,16,19)(H,17,18).
What are the key properties of 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).