N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C12H17NOS — CID 687094

IUPACN-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H17NOS/c1-8(2)13-12(14)11-7-9-5-3-4-6-10(9)15-11/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyAFRQJOVCRXENOE-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.77
Rot. Bonds2

About N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 687094) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID687094
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H17NOS/c1-8(2)13-12(14)11-7-9-5-3-4-6-10(9)15-11/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyAFRQJOVCRXENOE-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 687094) is N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is AFRQJOVCRXENOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)13-12(14)11-7-9-5-3-4-6-10(9)15-11/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 223.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).