5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide

C17H19FN4O2S — CID 102109692

IUPAC5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2S/c1-2-3-8-21-17(24)22-16(23)14-13(12(9-19)15(20)25-14)10-4-6-11(18)7-5-10/h4-7,13-14H,2-3,8,20H2,1H3,(H2,21,22,23,24)
InChIKeyXGGJWJXLEDMYSG-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.34
Rot. Bonds5

About 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide

5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 102109692) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID102109692
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2S/c1-2-3-8-21-17(24)22-16(23)14-13(12(9-19)15(20)25-14)10-4-6-11(18)7-5-10/h4-7,13-14H,2-3,8,20H2,1H3,(H2,21,22,23,24)
InChIKeyXGGJWJXLEDMYSG-UHFFFAOYSA-N
XLogP2.34
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide (CID 102109692) is 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide is CCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is XGGJWJXLEDMYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-2-3-8-21-17(24)22-16(23)14-13(12(9-19)15(20)25-14)10-4-6-11(18)7-5-10/h4-7,13-14H,2-3,8,20H2,1H3,(H2,21,22,23,24).
What are the key properties of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 102109692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).