(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H23ClN6OS — CID 42578851

IUPAC(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cc(Cn2cncn2)cs1
InChIInChI=1S/C25H23ClN6OS/c1-25(2)8-19-23(20(33)9-25)22(21-7-15(12-34-21)11-31-14-29-13-30-31)18(10-27)24(28)32(19)17-5-3-16(26)4-6-17/h3-7,12-14,22H,8-9,11,28H2,1-2H3/t22-/m1/s1
InChIKeyXVWGJONPUOEATO-JOCHJYFZSA-N
MW491.02 g/mol
LogP4.98
Rot. Bonds4

About (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 42578851) has the molecular formula C25H23ClN6OS and a molecular weight of 491.02 g/mol. Its IUPAC name is (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID42578851
Molecular FormulaC25H23ClN6OS
Molecular Weight491.02 g/mol
Exact Mass490.13
IUPAC Name(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cc(Cn2cncn2)cs1
InChIInChI=1S/C25H23ClN6OS/c1-25(2)8-19-23(20(33)9-25)22(21-7-15(12-34-21)11-31-14-29-13-30-31)18(10-27)24(28)32(19)17-5-3-16(26)4-6-17/h3-7,12-14,22H,8-9,11,28H2,1-2H3/t22-/m1/s1
InChIKeyXVWGJONPUOEATO-JOCHJYFZSA-N
XLogP4.98
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-1-(4-methoxyphenyl)-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42588866
2-amino-1-(3-chlorophenyl)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5295145
(4R)-2-amino-1-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1036845
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4691584
2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753
2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5298101
2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296127
2-amino-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5300671
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035376
2-amino-4-(4-bromothiophen-2-yl)-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3428023

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 42578851) is (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)[C@@H]2c1cc(Cn2cncn2)cs1.
What is the InChIKey of (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is XVWGJONPUOEATO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClN6OS/c1-25(2)8-19-23(20(33)9-25)22(21-7-15(12-34-21)11-31-14-29-13-30-31)18(10-27)24(28)32(19)17-5-3-16(26)4-6-17/h3-7,12-14,22H,8-9,11,28H2,1-2H3/t22-/m1/s1.
What are the key properties of (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 491.02 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 42578851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).