methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate

C27H25N3O4S — CID 135535024

IUPACmethyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H25N3O4S/c1-15-6-8-16(9-7-15)14-35-27-29-24-23(25(32)30-27)21(22-19(28-24)4-3-5-20(22)31)17-10-12-18(13-11-17)26(33)34-2/h6-13,21H,3-5,14H2,1-2H3,(H2,28,29,30,32)
InChIKeyFEFLTKGBTROIGM-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.72
Rot. Bonds5

About methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate

methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate (PubChem CID 135535024) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate
PubChem CID135535024
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H25N3O4S/c1-15-6-8-16(9-7-15)14-35-27-29-24-23(25(32)30-27)21(22-19(28-24)4-3-5-20(22)31)17-10-12-18(13-11-17)26(33)34-2/h6-13,21H,3-5,14H2,1-2H3,(H2,28,29,30,32)
InChIKeyFEFLTKGBTROIGM-UHFFFAOYSA-N
XLogP4.72
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate with MolForge

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Related Compounds

5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535023
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
(5R)-5-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136910614
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535229
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136714274
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535227

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate (CID 135535024) is methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate is COC(=O)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate?
The InChIKey is FEFLTKGBTROIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-6-8-16(9-7-15)14-35-27-29-24-23(25(32)30-27)21(22-19(28-24)4-3-5-20(22)31)17-10-12-18(13-11-17)26(33)34-2/h6-13,21H,3-5,14H2,1-2H3,(H2,28,29,30,32).
What are the key properties of methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate?
methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate has a molecular weight of 487.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate is sourced from PubChem (CID 135535024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).