methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C25H21FN2O4S — CID 19199823

IUPACmethyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C25H21FN2O4S/c1-4-32-20-11-5-16(6-12-20)13-18(14-27)23(29)28-24-22(25(30)31-3)21(15(2)33-24)17-7-9-19(26)10-8-17/h5-13H,4H2,1-3H3,(H,28,29)/b18-13+
InChIKeyHKBOYEYMYJVJNL-QGOAFFKASA-N
MW464.52 g/mol
LogP5.59
Rot. Bonds7

About methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19199823) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19199823
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Namemethyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C25H21FN2O4S/c1-4-32-20-11-5-16(6-12-20)13-18(14-27)23(29)28-24-22(25(30)31-3)21(15(2)33-24)17-7-9-19(26)10-8-17/h5-13H,4H2,1-3H3,(H,28,29)/b18-13+
InChIKeyHKBOYEYMYJVJNL-QGOAFFKASA-N
XLogP5.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227381
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 19227326
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190866
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227365
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 5198999
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
ethyl 2-[[2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
CID 5046120

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19199823) is methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is HKBOYEYMYJVJNL-QGOAFFKASA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-4-32-20-11-5-16(6-12-20)13-18(14-27)23(29)28-24-22(25(30)31-3)21(15(2)33-24)17-7-9-19(26)10-8-17/h5-13H,4H2,1-3H3,(H,28,29)/b18-13+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).