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

C14H9ClFNO3S — CID 77007757

IUPAC3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFNO3S/c15-10-7-9(2-3-11(10)16)17-14(20)13-8(5-6-21-13)1-4-12(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyMEOFLGWHKIUAGR-UHFFFAOYSA-N
MW325.75 g/mol
LogP3.89
Rot. Bonds4

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

3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007757) has the molecular formula C14H9ClFNO3S and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007757
Molecular FormulaC14H9ClFNO3S
Molecular Weight325.75 g/mol
Exact Mass325.00
IUPAC Name3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFNO3S/c15-10-7-9(2-3-11(10)16)17-14(20)13-8(5-6-21-13)1-4-12(18)19/h1-7H,(H,17,20)(H,18,19)
InChIKeyMEOFLGWHKIUAGR-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.89
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
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797802
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
N-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiadiazole-5-carboxamide
CID 100752070
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
3-[2-fluoro-4-(thiadiazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 77069484
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007757) is 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MEOFLGWHKIUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO3S/c15-10-7-9(2-3-11(10)16)17-14(20)13-8(5-6-21-13)1-4-12(18)19/h1-7H,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 325.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).