methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate

C16H14FNO3S — CID 8928510

IUPACmethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2cccc(F)c2)cc1C
InChIInChI=1S/C16H14FNO3S/c1-10-8-14(22-15(10)16(20)21-2)18-13(19)7-6-11-4-3-5-12(17)9-11/h3-9H,1-2H3,(H,18,19)/b7-6+
InChIKeyUESIBURTEXMVDD-VOTSOKGWSA-N
MW319.36 g/mol
LogP3.63
Rot. Bonds4

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

methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 8928510) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID8928510
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Namemethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2cccc(F)c2)cc1C
InChIInChI=1S/C16H14FNO3S/c1-10-8-14(22-15(10)16(20)21-2)18-13(19)7-6-11-4-3-5-12(17)9-11/h3-9H,1-2H3,(H,18,19)/b7-6+
InChIKeyUESIBURTEXMVDD-VOTSOKGWSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.63
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

5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356655
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
4-O-ethyl 2-O-(2-methylpropyl) 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563975
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 84563985
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
methyl N-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]-N-methylcarbamate
CID 60578498
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (CID 8928510) is methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2cccc(F)c2)cc1C.
What is the InChIKey of methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UESIBURTEXMVDD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-10-8-14(22-15(10)16(20)21-2)18-13(19)7-6-11-4-3-5-12(17)9-11/h3-9H,1-2H3,(H,18,19)/b7-6+.
What are the key properties of methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 8928510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).