2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide

C9H11NOS — CID 22382685

IUPAC2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNC(=O)C1CC2C=CC=CC2S1
InChIInChI=1S/C9H11NOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyKKDHYGXXDMJGFC-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.09
Rot. Bonds1

About 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide

2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 22382685) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID22382685
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNC(=O)C1CC2C=CC=CC2S1
InChIInChI=1S/C9H11NOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyKKDHYGXXDMJGFC-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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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide (CID 22382685) is 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide is NC(=O)C1CC2C=CC=CC2S1.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is KKDHYGXXDMJGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,6-8H,5H2,(H2,10,11).
What are the key properties of 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
2,3,3a,7a-tetrahydro-1-benzothiophene-2-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 2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 22382685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).