4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide

C16H16BrNO2S — CID 41104492

IUPAC4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C16H16BrNO2S/c1-11(15-3-2-10-21-15)18-16(20)9-8-14(19)12-4-6-13(17)7-5-12/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyBJWFSKHQZBTSBZ-NSHDSACASA-N
MW366.28 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide

4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide (PubChem CID 41104492) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
PubChem CID41104492
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C16H16BrNO2S/c1-11(15-3-2-10-21-15)18-16(20)9-8-14(19)12-4-6-13(17)7-5-12/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyBJWFSKHQZBTSBZ-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-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 31110441
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
3-(methylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408507
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
CID 86933082
5-chloro-N-(1-thiophen-2-ylethyl)pentanamide
CID 43347040
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
5-chloro-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 81408351
4-amino-4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentanamide
CID 81409083
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
2-(tert-butylamino)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 81408985
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42984941

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The IUPAC name of 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide (CID 41104492) is 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide.
What is the SMILES notation for 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The canonical SMILES for 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide is C[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The InChIKey is BJWFSKHQZBTSBZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-11(15-3-2-10-21-15)18-16(20)9-8-14(19)12-4-6-13(17)7-5-12/h2-7,10-11H,8-9H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide 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 4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide is sourced from PubChem (CID 41104492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).