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

C17H20N4O2S — CID 138757082

IUPAC5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-2-3-9-20-17(23)21-16(22)14-13(11-7-5-4-6-8-11)12(10-18)15(19)24-14/h4-8,13-14H,2-3,9,19H2,1H3,(H2,20,21,22,23)
InChIKeyLJYKKPBEOWVOFP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.21
Rot. Bonds5

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

5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide (PubChem CID 138757082) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide
PubChem CID138757082
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-2-3-9-20-17(23)21-16(22)14-13(11-7-5-4-6-8-11)12(10-18)15(19)24-14/h4-8,13-14H,2-3,9,19H2,1H3,(H2,20,21,22,23)
InChIKeyLJYKKPBEOWVOFP-UHFFFAOYSA-N
XLogP2.21
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide (CID 138757082) is 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide is CCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is LJYKKPBEOWVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-2-3-9-20-17(23)21-16(22)14-13(11-7-5-4-6-8-11)12(10-18)15(19)24-14/h4-8,13-14H,2-3,9,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
5-amino-N-(butylcarbamoyl)-4-cyano-3-phenyl-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.21, 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-phenyl-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 138757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).