2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile

C16H11BrN2OS — CID 25273811

IUPAC2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
SMILESN#CC(C#N)[C@H](CC(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C16H11BrN2OS/c17-13-5-3-11(4-6-13)15(20)8-14(12(9-18)10-19)16-2-1-7-21-16/h1-7,12,14H,8H2/t14-/m0/s1
InChIKeyRSLROWDGUOSAGU-AWEZNQCLSA-N
MW359.25 g/mol
LogP4.53
Rot. Bonds5

About 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile

2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile (PubChem CID 25273811) has the molecular formula C16H11BrN2OS and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
PubChem CID25273811
Molecular FormulaC16H11BrN2OS
Molecular Weight359.25 g/mol
Exact Mass357.98
IUPAC Name2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
SMILESN#CC(C#N)[C@H](CC(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C16H11BrN2OS/c17-13-5-3-11(4-6-13)15(20)8-14(12(9-18)10-19)16-2-1-7-21-16/h1-7,12,14H,8H2/t14-/m0/s1
InChIKeyRSLROWDGUOSAGU-AWEZNQCLSA-N
XLogP4.53
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(furan-2-yl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
CID 14950540
N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile
CID 28925090
4-bromo-N-(2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90500059
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid
CID 141037350

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile?
The IUPAC name of 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile (CID 25273811) is 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile.
What is the SMILES notation for 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile?
The canonical SMILES for 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile is N#CC(C#N)[C@H](CC(=O)c1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile?
The InChIKey is RSLROWDGUOSAGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11BrN2OS/c17-13-5-3-11(4-6-13)15(20)8-14(12(9-18)10-19)16-2-1-7-21-16/h1-7,12,14H,8H2/t14-/m0/s1.
What are the key properties of 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile?
2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile has a molecular weight of 359.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-(4-bromophenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile is sourced from PubChem (CID 25273811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).