2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H18BrClN4O3S — CID 3440278

IUPAC2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H18BrClN4O3S/c1-2-18-13(23)9-19(32-18)20-12(10-25)22(26)27(15-4-3-5-17(29)21(15)20)16-8-11(28(30)31)6-7-14(16)24/h6-9,20H,2-5,26H2,1H3
InChIKeyWVNODFZEOVAHBW-UHFFFAOYSA-N
MW533.84 g/mol
LogP5.94
Rot. Bonds4

About 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3440278) has the molecular formula C22H18BrClN4O3S and a molecular weight of 533.84 g/mol. Its IUPAC name is 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3440278
Molecular FormulaC22H18BrClN4O3S
Molecular Weight533.84 g/mol
Exact Mass532.00
IUPAC Name2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H18BrClN4O3S/c1-2-18-13(23)9-19(32-18)20-12(10-25)22(26)27(15-4-3-5-17(29)21(15)20)16-8-11(28(30)31)6-7-14(16)24/h6-9,20H,2-5,26H2,1H3
InChIKeyWVNODFZEOVAHBW-UHFFFAOYSA-N
XLogP5.94
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92848906
2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
2-amino-1-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5301255
2-amino-1-(2-chloro-4-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile;ethanol
CID 126477450
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5303722
(4R)-2-amino-1-(2-chloro-5-nitrophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578836
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364
(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287526
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313691
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3430293

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3440278) is 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1sc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WVNODFZEOVAHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O3S/c1-2-18-13(23)9-19(32-18)20-12(10-25)22(26)27(15-4-3-5-17(29)21(15)20)16-8-11(28(30)31)6-7-14(16)24/h6-9,20H,2-5,26H2,1H3.
What are the key properties of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 533.84 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3440278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).