(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H22ClN3OS2 — CID 41306363

IUPAC(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H22ClN3OS2/c1-12-7-8-14(10-17(12)24)27-18-5-4-6-19(28)21(18)20(16(11-25)22(27)26)15-9-13(2)30-23(15)29-3/h7-10,20H,4-6,26H2,1-3H3/t20-/m1/s1
InChIKeyGJIIDLDVHPFCBQ-HXUWFJFHSA-N
MW456.04 g/mol
LogP6.05
Rot. Bonds3

About (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 41306363) has the molecular formula C23H22ClN3OS2 and a molecular weight of 456.04 g/mol. Its IUPAC name is (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID41306363
Molecular FormulaC23H22ClN3OS2
Molecular Weight456.04 g/mol
Exact Mass455.09
IUPAC Name(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H22ClN3OS2/c1-12-7-8-14(10-17(12)24)27-18-5-4-6-19(28)21(18)20(16(11-25)22(27)26)15-9-13(2)30-23(15)29-3/h7-10,20H,4-6,26H2,1-3H3/t20-/m1/s1
InChIKeyGJIIDLDVHPFCBQ-HXUWFJFHSA-N
XLogP6.05
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4229896
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304716
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4228660
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3586007
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4616006
2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4592998
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331124
2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5106351
2-amino-1-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129779

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 41306363) is (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CCC2.
What is the InChIKey of (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GJIIDLDVHPFCBQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClN3OS2/c1-12-7-8-14(10-17(12)24)27-18-5-4-6-19(28)21(18)20(16(11-25)22(27)26)15-9-13(2)30-23(15)29-3/h7-10,20H,4-6,26H2,1-3H3/t20-/m1/s1.
What are the key properties of (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 456.04 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 41306363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).