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

C18H22N4O2S — CID 102109697

IUPAC5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-4-9-21-18(24)22-17(23)15-14(13(10-19)16(20)25-15)12-7-5-11(2)6-8-12/h5-8,14-15H,3-4,9,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyFDNWFCNSPDKHOS-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.51
Rot. Bonds5

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

5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 102109697) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID102109697
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-4-9-21-18(24)22-17(23)15-14(13(10-19)16(20)25-15)12-7-5-11(2)6-8-12/h5-8,14-15H,3-4,9,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyFDNWFCNSPDKHOS-UHFFFAOYSA-N
XLogP2.51
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.51
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-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide (CID 102109697) is 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide is CCCCNC(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(C)cc1.
What is the InChIKey of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is FDNWFCNSPDKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-4-9-21-18(24)22-17(23)15-14(13(10-19)16(20)25-15)12-7-5-11(2)6-8-12/h5-8,14-15H,3-4,9,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-N-(butylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.51, 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-methylphenyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 102109697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).