N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H17NO2S — CID 5262680

IUPACN-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(CNC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-15(12-6-2-1-3-7-12)10-18-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-3,6-7,11H,4-5,8-10H2,(H,18,20)
InChIKeyCFMJQYGCOIJPGM-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.24
Rot. Bonds4

About N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5262680) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5262680
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC NameN-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(CNC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C17H17NO2S/c19-15(12-6-2-1-3-7-12)10-18-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-3,6-7,11H,4-5,8-10H2,(H,18,20)
InChIKeyCFMJQYGCOIJPGM-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
CID 119367338
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 1225770
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6622893
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025

Frequently Asked Questions

What is the IUPAC name of N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5262680) is N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(CNC(=O)c1csc2c1CCCC2)c1ccccc1.
What is the InChIKey of N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CFMJQYGCOIJPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-15(12-6-2-1-3-7-12)10-18-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-3,6-7,11H,4-5,8-10H2,(H,18,20).
What are the key properties of N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 299.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5262680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).