1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide

C9H11NOS — CID 140615269

IUPAC1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)C1SCC2CC=CC=C21
InChIInChI=1S/C9H11NOS/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H2,10,11)
InChIKeyAVZZATMAOTUMFF-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.09
Rot. Bonds1

About 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide

1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 140615269) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID140615269
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)C1SCC2CC=CC=C21
InChIInChI=1S/C9H11NOS/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H2,10,11)
InChIKeyAVZZATMAOTUMFF-UHFFFAOYSA-N
XLogP1.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,1-dioxothietan-3-yl)-1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide
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1-acetyl-3a,4-dihydro-3H-indol-2-one
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2-(2,3,3a,4-tetrahydroindol-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide (CID 140615269) is 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide is NC(=O)C1SCC2CC=CC=C21.
What is the InChIKey of 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is AVZZATMAOTUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-2,4,6,8H,3,5H2,(H2,10,11).
What are the key properties of 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide?
1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 181.26 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 140615269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).