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

C10H10N2OS — CID 87796029

IUPAC3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#CC1C(C(N)=O)SC2C=CC=CC21
InChIInChI=1S/C10H10N2OS/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-4,6-9H,(H2,12,13)
InChIKeyQDVAIPFAMIVJAT-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.84
Rot. Bonds1

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

3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 87796029) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID87796029
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#CC1C(C(N)=O)SC2C=CC=CC21
InChIInChI=1S/C10H10N2OS/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-4,6-9H,(H2,12,13)
InChIKeyQDVAIPFAMIVJAT-UHFFFAOYSA-N
XLogP0.84
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide (CID 87796029) is 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide is N#CC1C(C(N)=O)SC2C=CC=CC21.
What is the InChIKey of 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QDVAIPFAMIVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-4,6-9H,(H2,12,13).
What are the key properties of 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide?
3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 206.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2,3,3a,7a-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87796029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).