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

C12H16N2O2S — CID 794754

IUPAC2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2O2S/c1-2-9(15)14-12-10(11(13)16)7-5-3-4-6-8(7)17-12/h2-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUQVLPQXANCZHLQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.07
Rot. Bonds3

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

2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 794754) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID794754
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2O2S/c1-2-9(15)14-12-10(11(13)16)7-5-3-4-6-8(7)17-12/h2-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUQVLPQXANCZHLQ-UHFFFAOYSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 794754) is 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UQVLPQXANCZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-9(15)14-12-10(11(13)16)7-5-3-4-6-8(7)17-12/h2-6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 794754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).