N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H19NOS — CID 5262668

IUPACN-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C17H19NOS/c1-12(13-7-3-2-4-8-13)18-17(19)15-11-20-16-10-6-5-9-14(15)16/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyUSGOCPVSBQLIND-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.12
Rot. Bonds3

About N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5262668) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5262668
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C17H19NOS/c1-12(13-7-3-2-4-8-13)18-17(19)15-11-20-16-10-6-5-9-14(15)16/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyUSGOCPVSBQLIND-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5262668) is N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(NC(=O)c1csc2c1CCCC2)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is USGOCPVSBQLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(13-7-3-2-4-8-13)18-17(19)15-11-20-16-10-6-5-9-14(15)16/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19).
What are the key properties of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5262668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).