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

C9H11NOS — CID 68846796

IUPAC2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)C1CSC2C=CC=CC21
InChIInChI=1S/C9H11NOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyXZEIYHQPRMPMGR-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.95
Rot. Bonds1

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

2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 68846796) 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-3-carboxamide.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID68846796
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)C1CSC2C=CC=CC21
InChIInChI=1S/C9H11NOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyXZEIYHQPRMPMGR-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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-3-carboxamide?
The IUPAC name of 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide (CID 68846796) is 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)C1CSC2C=CC=CC21.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XZEIYHQPRMPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,6-8H,5H2,(H2,10,11).
What are the key properties of 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide?
2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 181.26 g/mol, XLogP of 0.95, 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-3-carboxamide is sourced from PubChem (CID 68846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).