2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid

C15H12FNO3S — CID 43442781

IUPAC2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(F)c2C(=O)O)s1
InChIInChI=1S/C15H12FNO3S/c1-9-5-6-10(21-9)7-8-13(18)17-12-4-2-3-11(16)14(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyCHHQJGOZTSIEOG-BQYQJAHWSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid

2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43442781) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43442781
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(F)c2C(=O)O)s1
InChIInChI=1S/C15H12FNO3S/c1-9-5-6-10(21-9)7-8-13(18)17-12-4-2-3-11(16)14(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyCHHQJGOZTSIEOG-BQYQJAHWSA-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

3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60868645
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
CID 43442729
(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
(E)-N-(5-fluoro-2-methylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 18277303
2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
CID 43242110
4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876577
3-(4-bromothiophen-2-yl)-N-(2,3-difluorophenyl)prop-2-enamide
CID 68711741

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 43442781) is 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccc(/C=C/C(=O)Nc2cccc(F)c2C(=O)O)s1.
What is the InChIKey of 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is CHHQJGOZTSIEOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-9-5-6-10(21-9)7-8-13(18)17-12-4-2-3-11(16)14(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid?
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]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 2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43442781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).