(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C28H29ClN2O4S — CID 1414989

IUPAC(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C28H29ClN2O4S/c1-28(2)12-20-25(21(32)13-28)24(17-10-22(33-3)26(35-5)23(11-17)34-4)18(14-30)27(31-20)36-15-16-8-6-7-9-19(16)29/h6-11,24,31H,12-13,15H2,1-5H3/t24-/m0/s1
InChIKeyXHRWXUFOFIPPIU-DEOSSOPVSA-N
MW525.07 g/mol
LogP6.36
Rot. Bonds7

About (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1414989) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 g/mol. Its IUPAC name is (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1414989
Molecular FormulaC28H29ClN2O4S
Molecular Weight525.07 g/mol
Exact Mass524.15
IUPAC Name(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C28H29ClN2O4S/c1-28(2)12-20-25(21(32)13-28)24(17-10-22(33-3)26(35-5)23(11-17)34-4)18(14-30)27(31-20)36-15-16-8-6-7-9-19(16)29/h6-11,24,31H,12-13,15H2,1-5H3/t24-/m0/s1
InChIKeyXHRWXUFOFIPPIU-DEOSSOPVSA-N
XLogP6.36
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 3254374
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
N-(5-chloro-2-methoxyphenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221111
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1142452
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98367899
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405452
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3658391
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136862502
2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3716759

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 1414989) is (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(SCc3ccccc3Cl)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XHRWXUFOFIPPIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c1-28(2)12-20-25(21(32)13-28)24(17-10-22(33-3)26(35-5)23(11-17)34-4)18(14-30)27(31-20)36-15-16-8-6-7-9-19(16)29/h6-11,24,31H,12-13,15H2,1-5H3/t24-/m0/s1.
What are the key properties of (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 525.07 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1414989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).