2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C16H20N6OS2 — CID 649297

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H20N6OS2/c1-2-3-8-22-16(19-20-21-22)24-10-14(23)18-15-12(9-17)11-6-4-5-7-13(11)25-15/h2-8,10H2,1H3,(H,18,23)
InChIKeyBYQIJYYJOGNQNF-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.02
Rot. Bonds7

About 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 649297) has the molecular formula C16H20N6OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID649297
Molecular FormulaC16H20N6OS2
Molecular Weight376.51 g/mol
Exact Mass376.11
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H20N6OS2/c1-2-3-8-22-16(19-20-21-22)24-10-14(23)18-15-12(9-17)11-6-4-5-7-13(11)25-15/h2-8,10H2,1H3,(H,18,23)
InChIKeyBYQIJYYJOGNQNF-UHFFFAOYSA-N
XLogP3.02
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide 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-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 649297) is 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is BYQIJYYJOGNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS2/c1-2-3-8-22-16(19-20-21-22)24-10-14(23)18-15-12(9-17)11-6-4-5-7-13(11)25-15/h2-8,10H2,1H3,(H,18,23).
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 376.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 649297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).