4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide

C16H17NO2S — CID 2704695

IUPAC4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12(13-6-3-2-4-7-13)17-16(19)10-9-14(18)15-8-5-11-20-15/h2-8,11-12H,9-10H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyXAZABFAYRUEUHH-LBPRGKRZSA-N
MW287.38 g/mol
LogP3.59
Rot. Bonds6

About 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide

4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide (PubChem CID 2704695) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound Name4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
PubChem CID2704695
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12(13-6-3-2-4-7-13)17-16(19)10-9-14(18)15-8-5-11-20-15/h2-8,11-12H,9-10H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyXAZABFAYRUEUHH-LBPRGKRZSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
4-oxo-N-[(1S)-1-pyridin-3-ylethyl]-4-thiophen-2-ylbutanamide
CID 40953428
N-[1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 42956084
N-[(1S)-1-(4-chlorophenyl)ethyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 39920108
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-4-thiophen-2-ylbutanamide
CID 25355039
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
2-[[(1S)-1-phenylethyl]amino]-1-thiophen-2-ylethanone
CID 2385109
4-oxo-N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 52513389
2-oxo-N-(1-phenylethyl)-2-thiophen-2-ylacetamide
CID 82121215
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide (CID 2704695) is 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide is C[C@H](NC(=O)CCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide?
The InChIKey is XAZABFAYRUEUHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12(13-6-3-2-4-7-13)17-16(19)10-9-14(18)15-8-5-11-20-15/h2-8,11-12H,9-10H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide?
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide has a molecular weight of 287.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 2704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).