N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C16H19N5OS2 — CID 2871346

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H19N5OS2/c1-3-12(24-16-20-18-9-21(16)2)14(22)19-15-11(8-17)10-6-4-5-7-13(10)23-15/h9,12H,3-7H2,1-2H3,(H,19,22)
InChIKeyVHNVRQSIYHWIDA-UHFFFAOYSA-N
MW361.50 g/mol
LogP3.14
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 2871346) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID2871346
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H19N5OS2/c1-3-12(24-16-20-18-9-21(16)2)14(22)19-15-11(8-17)10-6-4-5-7-13(10)23-15/h9,12H,3-7H2,1-2H3,(H,19,22)
InChIKeyVHNVRQSIYHWIDA-UHFFFAOYSA-N
XLogP3.14
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide 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 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 2871346) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nncn1C)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is VHNVRQSIYHWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-3-12(24-16-20-18-9-21(16)2)14(22)19-15-11(8-17)10-6-4-5-7-13(10)23-15/h9,12H,3-7H2,1-2H3,(H,19,22).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 361.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 2871346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).