4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

C25H20N4O2S — CID 135748907

IUPAC4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2c3c(nc(SCc4ccccc4)[nH]c3=O)NC3=CCCC(=O)[C@@H]32)cc1
InChIInChI=1S/C25H20N4O2S/c26-13-15-9-11-17(12-10-15)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-14-16-5-2-1-3-6-16/h1-3,5-7,9-12,20-21H,4,8,14H2,(H2,27,28,29,31)/t20-,21-/m1/s1
InChIKeyFZXBYJZDCWNJPP-NHCUHLMSSA-N
MW440.53 g/mol
LogP4.35
Rot. Bonds4

About 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile

4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile (PubChem CID 135748907) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
PubChem CID135748907
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2c3c(nc(SCc4ccccc4)[nH]c3=O)NC3=CCCC(=O)[C@@H]32)cc1
InChIInChI=1S/C25H20N4O2S/c26-13-15-9-11-17(12-10-15)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-14-16-5-2-1-3-6-16/h1-3,5-7,9-12,20-21H,4,8,14H2,(H2,27,28,29,31)/t20-,21-/m1/s1
InChIKeyFZXBYJZDCWNJPP-NHCUHLMSSA-N
XLogP4.35
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile with MolForge

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Related Compounds

(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833829
(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833832
2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135415774
2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135424265
(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833823
2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135906322
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751808
(8aS,9R)-2-benzylsulfanyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034941
(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
CID 135534896

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The IUPAC name of 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile (CID 135748907) is 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile is N#Cc1ccc([C@H]2c3c(nc(SCc4ccccc4)[nH]c3=O)NC3=CCCC(=O)[C@@H]32)cc1.
What is the InChIKey of 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
The InChIKey is FZXBYJZDCWNJPP-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H20N4O2S/c26-13-15-9-11-17(12-10-15)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-14-16-5-2-1-3-6-16/h1-3,5-7,9-12,20-21H,4,8,14H2,(H2,27,28,29,31)/t20-,21-/m1/s1.
What are the key properties of 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile?
4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile has a molecular weight of 440.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile is sourced from PubChem (CID 135748907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).