2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C28H24ClN3OS — CID 6620721

IUPAC2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(c2ccccc2)C3)c(C)s1
InChIInChI=1S/C28H24ClN3OS/c1-16-12-20(17(2)34-16)26-21(15-30)28(31)32(23-11-7-6-10-22(23)29)24-13-19(14-25(33)27(24)26)18-8-4-3-5-9-18/h3-12,19,26H,13-14,31H2,1-2H3
InChIKeyRQHDIHDEIMWWRF-UHFFFAOYSA-N
MW486.04 g/mol
LogP6.72
Rot. Bonds3

About 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6620721) has the molecular formula C28H24ClN3OS and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID6620721
Molecular FormulaC28H24ClN3OS
Molecular Weight486.04 g/mol
Exact Mass485.13
IUPAC Name2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(c2ccccc2)C3)c(C)s1
InChIInChI=1S/C28H24ClN3OS/c1-16-12-20(17(2)34-16)26-21(15-30)28(31)32(23-11-7-6-10-22(23)29)24-13-19(14-25(33)27(24)26)18-8-4-3-5-9-18/h3-12,19,26H,13-14,31H2,1-2H3
InChIKeyRQHDIHDEIMWWRF-UHFFFAOYSA-N
XLogP6.72
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012462
2-amino-4-(2-chlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4113979
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693295
(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012577
2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5050515
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
(4S,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92849077
2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 6620721) is 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CC(c2ccccc2)C3)c(C)s1.
What is the InChIKey of 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RQHDIHDEIMWWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3OS/c1-16-12-20(17(2)34-16)26-21(15-30)28(31)32(23-11-7-6-10-22(23)29)24-13-19(14-25(33)27(24)26)18-8-4-3-5-9-18/h3-12,19,26H,13-14,31H2,1-2H3.
What are the key properties of 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 486.04 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6620721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).