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

C26H24ClN3O4S — CID 135443243

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1
InChIInChI=1S/C26H24ClN3O4S/c1-33-15-10-11-20(34-2)16(12-15)21-22-18(8-5-9-19(22)31)28-24-23(21)25(32)30-26(29-24)35-13-14-6-3-4-7-17(14)27/h3-4,6-7,10-12,21H,5,8-9,13H2,1-2H3,(H2,28,29,30,32)
InChIKeyGAUUCAOCMOUXDF-UHFFFAOYSA-N
MW510.02 g/mol
LogP5.30
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135443243) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135443243
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1
InChIInChI=1S/C26H24ClN3O4S/c1-33-15-10-11-20(34-2)16(12-15)21-22-18(8-5-9-19(22)31)28-24-23(21)25(32)30-26(29-24)35-13-14-6-3-4-7-17(14)27/h3-4,6-7,10-12,21H,5,8-9,13H2,1-2H3,(H2,28,29,30,32)
InChIKeyGAUUCAOCMOUXDF-UHFFFAOYSA-N
XLogP5.30
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
(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-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261332
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
5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
12-(2,5-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 6488260
5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712365
5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477182
(5S)-5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880529

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135443243) is 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GAUUCAOCMOUXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-33-15-10-11-20(34-2)16(12-15)21-22-18(8-5-9-19(22)31)28-24-23(21)25(32)30-26(29-24)35-13-14-6-3-4-7-17(14)27/h3-4,6-7,10-12,21H,5,8-9,13H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 510.02 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135443243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).