5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid

C15H12FNO3S — CID 43356655

IUPAC5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C15H12FNO3S/c1-9-7-13(21-14(9)15(19)20)17-12(18)6-5-10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyWUPAISITXKLYKJ-AATRIKPKSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds4

About 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid

5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid (PubChem CID 43356655) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
PubChem CID43356655
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C15H12FNO3S/c1-9-7-13(21-14(9)15(19)20)17-12(18)6-5-10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyWUPAISITXKLYKJ-AATRIKPKSA-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

methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 8928510
5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356654
3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43356599
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
5-[(2,5-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 24701855
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid (CID 43356655) is 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid is Cc1cc(NC(=O)/C=C/c2cccc(F)c2)sc1C(=O)O.
What is the InChIKey of 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is WUPAISITXKLYKJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-9-7-13(21-14(9)15(19)20)17-12(18)6-5-10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid?
5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic 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 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43356655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).