2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid

C15H12FNO3S — CID 28858811

IUPAC2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(F)cc2)s1
InChIInChI=1S/C15H12FNO3S/c1-9-8-12(15(19)20)14(21-9)17-13(18)7-4-10-2-5-11(16)6-3-10/h2-8H,1H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyAXECLTGVCVDDIP-QPJJXVBHSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds4

About 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid

2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid (PubChem CID 28858811) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid
PubChem CID28858811
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(F)cc2)s1
InChIInChI=1S/C15H12FNO3S/c1-9-8-12(15(19)20)14(21-9)17-13(18)7-4-10-2-5-11(16)6-3-10/h2-8H,1H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyAXECLTGVCVDDIP-QPJJXVBHSA-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

2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
CID 77001926
2-[3-(4-fluorophenyl)propanoylamino]-5-methylthiophene-3-carboxylic acid
CID 63614206
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 27397472
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
3-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 821621
2-(methoxycarbonylamino)-5-methylthiophene-3-carboxylic acid
CID 63617172
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
CID 1319731

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid (CID 28858811) is 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid?
The InChIKey is AXECLTGVCVDDIP-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-9-8-12(15(19)20)14(21-9)17-13(18)7-4-10-2-5-11(16)6-3-10/h2-8H,1H3,(H,17,18)(H,19,20)/b7-4+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid?
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-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 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 28858811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).