2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide

C18H19N5O2S2 — CID 42892631

IUPAC2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C18H19N5O2S2/c1-11(16(25)20-17-13(15(19)24)8-9-26-17)27-18-22-21-14(23(18)2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,19,24)(H,20,25)
InChIKeyMMQCASWNAKASRX-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.69
Rot. Bonds7

About 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide

2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide (PubChem CID 42892631) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
PubChem CID42892631
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C18H19N5O2S2/c1-11(16(25)20-17-13(15(19)24)8-9-26-17)27-18-22-21-14(23(18)2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,19,24)(H,20,25)
InChIKeyMMQCASWNAKASRX-UHFFFAOYSA-N
XLogP2.69
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-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 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide (CID 42892631) is 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide is CC(Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
The InChIKey is MMQCASWNAKASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-11(16(25)20-17-13(15(19)24)8-9-26-17)27-18-22-21-14(23(18)2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,19,24)(H,20,25).
What are the key properties of 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide?
2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide has a molecular weight of 401.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 42892631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).