2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18BrN3OS — CID 3646524

IUPAC2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3cc(Br)cs3)C3=C2CCCC3=O)c1
InChIInChI=1S/C21H18BrN3OS/c1-12-4-2-5-14(8-12)25-16-6-3-7-17(26)20(16)19(15(10-23)21(25)24)18-9-13(22)11-27-18/h2,4-5,8-9,11,19H,3,6-7,24H2,1H3
InChIKeyPCDFKXFBOGRRFT-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.12
Rot. Bonds2

About 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3646524) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3646524
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3cc(Br)cs3)C3=C2CCCC3=O)c1
InChIInChI=1S/C21H18BrN3OS/c1-12-4-2-5-14(8-12)25-16-6-3-7-17(26)20(16)19(15(10-23)21(25)24)18-9-13(22)11-27-18/h2,4-5,8-9,11,19H,3,6-7,24H2,1H3
InChIKeyPCDFKXFBOGRRFT-UHFFFAOYSA-N
XLogP5.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3646524) is 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cccc(N2C(N)=C(C#N)C(c3cc(Br)cs3)C3=C2CCCC3=O)c1.
What is the InChIKey of 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PCDFKXFBOGRRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-12-4-2-5-14(8-12)25-16-6-3-7-17(26)20(16)19(15(10-23)21(25)24)18-9-13(22)11-27-18/h2,4-5,8-9,11,19H,3,6-7,24H2,1H3.
What are the key properties of 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 440.37 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromothiophen-2-yl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3646524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).