(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C27H26ClN3O5S — CID 136862502

IUPAC(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C27H26ClN3O5S/c1-34-19-11-15(12-20(35-2)24(19)36-3)21-22-17(9-6-10-18(22)32)29-25-23(21)26(33)31-27(30-25)37-13-14-7-4-5-8-16(14)28/h4-5,7-8,11-12,21H,6,9-10,13H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1
InChIKeyIZEDTGGCHHNOGZ-OAQYLSRUSA-N
MW540.04 g/mol
LogP5.31
Rot. Bonds7

About (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136862502) has the molecular formula C27H26ClN3O5S and a molecular weight of 540.04 g/mol. Its IUPAC name is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136862502
Molecular FormulaC27H26ClN3O5S
Molecular Weight540.04 g/mol
Exact Mass539.13
IUPAC Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C27H26ClN3O5S/c1-34-19-11-15(12-20(35-2)24(19)36-3)21-22-17(9-6-10-18(22)32)29-25-23(21)26(33)31-27(30-25)37-13-14-7-4-5-8-16(14)28/h4-5,7-8,11-12,21H,6,9-10,13H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1
InChIKeyIZEDTGGCHHNOGZ-OAQYLSRUSA-N
XLogP5.31
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135443243
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135518923
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136743628
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135935241
2-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417
2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261332
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712325
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135464447
(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
(5S)-5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747848

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is IZEDTGGCHHNOGZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClN3O5S/c1-34-19-11-15(12-20(35-2)24(19)36-3)21-22-17(9-6-10-18(22)32)29-25-23(21)26(33)31-27(30-25)37-13-14-7-4-5-8-16(14)28/h4-5,7-8,11-12,21H,6,9-10,13H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1.
What are the key properties of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 540.04 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136862502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).