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

C16H16BrNO2S — CID 9218839

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2S/c1-11(12-4-6-13(17)7-5-12)18-16(20)9-8-14(19)15-3-2-10-21-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyFPKWLSQACQRWDP-NSHDSACASA-N
MW366.28 g/mol
LogP4.35
Rot. Bonds6

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

N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 9218839) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID9218839
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2S/c1-11(12-4-6-13(17)7-5-12)18-16(20)9-8-14(19)15-3-2-10-21-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyFPKWLSQACQRWDP-NSHDSACASA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
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
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
4-oxo-N-[(1S)-1-pyridin-3-ylethyl]-4-thiophen-2-ylbutanamide
CID 40953428
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492
N-[1-(4-bromophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42999115
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-4-thiophen-2-ylbutanamide
CID 25355039
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 9218839) is N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is C[C@H](NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is FPKWLSQACQRWDP-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-11(12-4-6-13(17)7-5-12)18-16(20)9-8-14(19)15-3-2-10-21-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 366.28 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 9218839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).