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

C13H19NOS — CID 22034301

IUPACN-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H19NOS/c1-9(2)7-14-13(15)11-8-16-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyREWKPWBBVRYWJQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.01
Rot. Bonds3

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

N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 22034301) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID22034301
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H19NOS/c1-9(2)7-14-13(15)11-8-16-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyREWKPWBBVRYWJQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 22034301) is N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CNC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is REWKPWBBVRYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9(2)7-14-13(15)11-8-16-12-6-4-3-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 237.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 22034301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).