6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile

C15H8Br2N2OS — CID 86888583

IUPAC6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(Cc2csc(Br)c2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C15H8Br2N2OS/c16-11-1-2-13-12(4-11)15(20)10(5-18)7-19(13)6-9-3-14(17)21-8-9/h1-4,7-8H,6H2
InChIKeyAACFJECRPDTAGO-UHFFFAOYSA-N
MW424.12 g/mol
LogP4.51
Rot. Bonds2

About 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile

6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 86888583) has the molecular formula C15H8Br2N2OS and a molecular weight of 424.12 g/mol. Its IUPAC name is 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile
PubChem CID86888583
Molecular FormulaC15H8Br2N2OS
Molecular Weight424.12 g/mol
Exact Mass421.87
IUPAC Name6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(Cc2csc(Br)c2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C15H8Br2N2OS/c16-11-1-2-13-12(4-11)15(20)10(5-18)7-19(13)6-9-3-14(17)21-8-9/h1-4,7-8H,6H2
InChIKeyAACFJECRPDTAGO-UHFFFAOYSA-N
XLogP4.51
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile (CID 86888583) is 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile is N#Cc1cn(Cc2csc(Br)c2)c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is AACFJECRPDTAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2N2OS/c16-11-1-2-13-12(4-11)15(20)10(5-18)7-19(13)6-9-3-14(17)21-8-9/h1-4,7-8H,6H2.
What are the key properties of 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile?
6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 424.12 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(5-bromothiophen-3-yl)methyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 86888583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).