N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H17NOS — CID 5262632

IUPACN-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C12H17NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,13,14)
InChIKeyKRAQAZNPOPGGJG-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.77
Rot. Bonds3

About N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5262632) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5262632
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C12H17NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,13,14)
InChIKeyKRAQAZNPOPGGJG-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5262632) is N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCNC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KRAQAZNPOPGGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 223.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5262632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).