(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

C26H24Cl2N2O4S — CID 6984424

IUPAC(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(SCc3ccc(Cl)cc3Cl)N=C3CCCC(=O)[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C26H24Cl2N2O4S/c1-32-21-9-15(10-22(33-2)25(21)34-3)23-17(12-29)26(30-19-5-4-6-20(31)24(19)23)35-13-14-7-8-16(27)11-18(14)28/h7-11,23-24H,4-6,13H2,1-3H3/t23-,24+/m0/s1
InChIKeyXQMIHPJUKXHQIH-BJKOFHAPSA-N
MW531.46 g/mol
LogP6.60
Rot. Bonds7

About (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (PubChem CID 6984424) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
PubChem CID6984424
Molecular FormulaC26H24Cl2N2O4S
Molecular Weight531.46 g/mol
Exact Mass530.08
IUPAC Name(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(SCc3ccc(Cl)cc3Cl)N=C3CCCC(=O)[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C26H24Cl2N2O4S/c1-32-21-9-15(10-22(33-2)25(21)34-3)23-17(12-29)26(30-19-5-4-6-20(31)24(19)23)35-13-14-7-8-16(27)11-18(14)28/h7-11,23-24H,4-6,13H2,1-3H3/t23-,24+/m0/s1
InChIKeyXQMIHPJUKXHQIH-BJKOFHAPSA-N
XLogP6.60
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 7986535
(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6964277
methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960339
(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 6960424
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4585998
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1414989
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4073744
(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372567
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
(4S)-2-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131715
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3308785

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (CID 6984424) is (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(SCc3ccc(Cl)cc3Cl)N=C3CCCC(=O)[C@@H]32)cc(OC)c1OC.
What is the InChIKey of (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The InChIKey is XQMIHPJUKXHQIH-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-32-21-9-15(10-22(33-2)25(21)34-3)23-17(12-29)26(30-19-5-4-6-20(31)24(19)23)35-13-14-7-8-16(27)11-18(14)28/h7-11,23-24H,4-6,13H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile has a molecular weight of 531.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 6984424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).