3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid

C15H12FNO3S — CID 76988149

IUPAC3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
SMILESCc1ccc(C=CC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C15H12FNO3S/c1-9-2-4-11(21-9)5-7-14(18)17-13-6-3-10(15(19)20)8-12(13)16/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyCIYAOBHGBVTBHW-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid

3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid (PubChem CID 76988149) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
PubChem CID76988149
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
SMILESCc1ccc(C=CC(=O)Nc2ccc(C(=O)O)cc2F)s1
InChIInChI=1S/C15H12FNO3S/c1-9-2-4-11(21-9)5-7-14(18)17-13-6-3-10(15(19)20)8-12(13)16/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyCIYAOBHGBVTBHW-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.55
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

4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43442781
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77020045
4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 79981534
(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 104619972
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
N-(2-methoxy-4-nitrophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 145331480

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid (CID 76988149) is 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid is Cc1ccc(C=CC(=O)Nc2ccc(C(=O)O)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is CIYAOBHGBVTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-9-2-4-11(21-9)5-7-14(18)17-13-6-3-10(15(19)20)8-12(13)16/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid?
3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 76988149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).