2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile

C13H8BrNO2S2 — CID 90371019

IUPAC2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1C(=O)CCC(=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO2S2/c14-9-4-6-19-13(9)11(17)2-1-10(16)12-8(7-15)3-5-18-12/h3-6H,1-2H2
InChIKeyLBQXSMFZLDMJKU-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.29
Rot. Bonds5

About 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile

2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile (PubChem CID 90371019) has the molecular formula C13H8BrNO2S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
PubChem CID90371019
Molecular FormulaC13H8BrNO2S2
Molecular Weight354.25 g/mol
Exact Mass352.92
IUPAC Name2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1C(=O)CCC(=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO2S2/c14-9-4-6-19-13(9)11(17)2-1-10(16)12-8(7-15)3-5-18-12/h3-6H,1-2H2
InChIKeyLBQXSMFZLDMJKU-UHFFFAOYSA-N
XLogP4.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
CID 62030999
3-bromo-N-(3-cyanothiophen-2-yl)thiophene-2-carboxamide
CID 60778072
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
3-bromo-N-(2-cyanophenyl)thiophene-2-carboxamide
CID 63172712
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 62052324
2-(3-bromothiophene-2-carbonyl)propanedinitrile
CID 79169765
1-(3-bromothiophen-2-yl)oct-7-en-1-one
CID 107011112
3-bromo-N-(4-bromo-2-cyanophenyl)thiophene-2-carboxamide
CID 81498968
1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146825
3-bromothiophene-2-carbonyl chloride
CID 2797569
1-(3-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile (CID 90371019) is 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile is N#Cc1ccsc1C(=O)CCC(=O)c1sccc1Br.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile?
The InChIKey is LBQXSMFZLDMJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S2/c14-9-4-6-19-13(9)11(17)2-1-10(16)12-8(7-15)3-5-18-12/h3-6H,1-2H2.
What are the key properties of 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile?
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile has a molecular weight of 354.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile is sourced from PubChem (CID 90371019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).