N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H19N5OS — CID 39352212

IUPACN-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C14H19N5OS/c1-9(2)7-15-13(20)12-10-5-3-4-6-11(10)21-14(12)19-8-16-17-18-19/h8-9H,3-7H2,1-2H3,(H,15,20)
InChIKeyJEDFQESMXKWJST-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.99
Rot. Bonds4

About N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 39352212) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID39352212
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C14H19N5OS/c1-9(2)7-15-13(20)12-10-5-3-4-6-11(10)21-14(12)19-8-16-17-18-19/h8-9H,3-7H2,1-2H3,(H,15,20)
InChIKeyJEDFQESMXKWJST-UHFFFAOYSA-N
XLogP1.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-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 N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 39352212) is N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JEDFQESMXKWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-9(2)7-15-13(20)12-10-5-3-4-6-11(10)21-14(12)19-8-16-17-18-19/h8-9H,3-7H2,1-2H3,(H,15,20).
What are the key properties of N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 39352212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).