N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H22N2O2S — CID 119050725

IUPACN-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CC(NC(=O)c1cc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-20-18(22)12-15(13-7-3-2-4-8-13)21-19(23)17-11-14-9-5-6-10-16(14)24-17/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyLIBWCDLYWKRVPB-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.23
Rot. Bonds5

About N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 119050725) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID119050725
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CC(NC(=O)c1cc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-20-18(22)12-15(13-7-3-2-4-8-13)21-19(23)17-11-14-9-5-6-10-16(14)24-17/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyLIBWCDLYWKRVPB-UHFFFAOYSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 78804573
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7594763
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7899677
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 119050725) is N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CNC(=O)CC(NC(=O)c1cc2c(s1)CCCC2)c1ccccc1.
What is the InChIKey of N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LIBWCDLYWKRVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-20-18(22)12-15(13-7-3-2-4-8-13)21-19(23)17-11-14-9-5-6-10-16(14)24-17/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119050725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).