methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H16FNO3S — CID 26195549

IUPACmethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C17H16FNO3S/c1-10-11(2)23-16(15(10)17(21)22-3)19-14(20)8-7-12-5-4-6-13(18)9-12/h4-9H,1-3H3,(H,19,20)/b8-7+
InChIKeyLWSWEZQUTWJLPT-BQYQJAHWSA-N
MW333.38 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26195549) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID26195549
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C17H16FNO3S/c1-10-11(2)23-16(15(10)17(21)22-3)19-14(20)8-7-12-5-4-6-13(18)9-12/h4-9H,1-3H3,(H,19,20)/b8-7+
InChIKeyLWSWEZQUTWJLPT-BQYQJAHWSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652493
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28858590
4-O-ethyl 2-O-(2-methylpropyl) 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563975
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 8928510
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 84563985
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 26195549) is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cccc(F)c2)sc(C)c1C.
What is the InChIKey of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LWSWEZQUTWJLPT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-10-11(2)23-16(15(10)17(21)22-3)19-14(20)8-7-12-5-4-6-13(18)9-12/h4-9H,1-3H3,(H,19,20)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26195549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).