1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide

C9H11NOS — CID 70342497

IUPAC1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide
SMILESNC(=O)C1=CC=CC2CSCC12
InChIInChI=1S/C9H11NOS/c10-9(11)7-3-1-2-6-4-12-5-8(6)7/h1-3,6,8H,4-5H2,(H2,10,11)
InChIKeyDSOZRFFIWITVDD-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.95
Rot. Bonds1

About 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide

1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide (PubChem CID 70342497) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide
PubChem CID70342497
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide
SMILESNC(=O)C1=CC=CC2CSCC12
InChIInChI=1S/C9H11NOS/c10-9(11)7-3-1-2-6-4-12-5-8(6)7/h1-3,6,8H,4-5H2,(H2,10,11)
InChIKeyDSOZRFFIWITVDD-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 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide?
The IUPAC name of 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide (CID 70342497) is 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide.
What is the SMILES notation for 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide?
The canonical SMILES for 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide is NC(=O)C1=CC=CC2CSCC12.
What is the InChIKey of 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide?
The InChIKey is DSOZRFFIWITVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-9(11)7-3-1-2-6-4-12-5-8(6)7/h1-3,6,8H,4-5H2,(H2,10,11).
What are the key properties of 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide?
1,3,3a,7a-tetrahydro-2-benzothiophene-4-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 1,3,3a,7a-tetrahydro-2-benzothiophene-4-carboxamide is sourced from PubChem (CID 70342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).