(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

C23H17FN2O3S — CID 24577275

IUPAC(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESN#Cc1ccc(F)c(COC(=O)c2c(-c3ccccc3)csc2NC(=O)C2CC2)c1
InChIInChI=1S/C23H17FN2O3S/c24-19-9-6-14(11-25)10-17(19)12-29-23(28)20-18(15-4-2-1-3-5-15)13-30-22(20)26-21(27)16-7-8-16/h1-6,9-10,13,16H,7-8,12H2,(H,26,27)
InChIKeyFFFYINSTNJZMNB-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.13
Rot. Bonds6

About (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 24577275) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID24577275
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESN#Cc1ccc(F)c(COC(=O)c2c(-c3ccccc3)csc2NC(=O)C2CC2)c1
InChIInChI=1S/C23H17FN2O3S/c24-19-9-6-14(11-25)10-17(19)12-29-23(28)20-18(15-4-2-1-3-5-15)13-30-22(20)26-21(27)16-7-8-16/h1-6,9-10,13,16H,7-8,12H2,(H,26,27)
InChIKeyFFFYINSTNJZMNB-UHFFFAOYSA-N
XLogP5.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 30760630
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
ethyl 2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23732804
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
4-N-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148405
(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 37161591
(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55936418
(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 24578118
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (CID 24577275) is (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is N#Cc1ccc(F)c(COC(=O)c2c(-c3ccccc3)csc2NC(=O)C2CC2)c1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is FFFYINSTNJZMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c24-19-9-6-14(11-25)10-17(19)12-29-23(28)20-18(15-4-2-1-3-5-15)13-30-22(20)26-21(27)16-7-8-16/h1-6,9-10,13,16H,7-8,12H2,(H,26,27).
What are the key properties of (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 24577275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).