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

C25H23N3O3S — CID 136800504

IUPAC(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C25H23N3O3S/c1-31-19-13-6-5-10-16(19)20-21-17(11-7-12-18(21)29)26-23-22(20)24(30)28-25(27-23)32-14-15-8-3-2-4-9-15/h2-6,8-10,13,20H,7,11-12,14H2,1H3,(H2,26,27,28,30)/t20-/m1/s1
InChIKeyNJEOOIHFPZBLPL-HXUWFJFHSA-N
MW445.54 g/mol
LogP4.64
Rot. Bonds5

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

(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136800504) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136800504
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C25H23N3O3S/c1-31-19-13-6-5-10-16(19)20-21-17(11-7-12-18(21)29)26-23-22(20)24(30)28-25(27-23)32-14-15-8-3-2-4-9-15/h2-6,8-10,13,20H,7,11-12,14H2,1H3,(H2,26,27,28,30)/t20-/m1/s1
InChIKeyNJEOOIHFPZBLPL-HXUWFJFHSA-N
XLogP4.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136910784
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135443243
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
5-(2,3-dimethoxyphenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534940
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878422
(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
5-(2,3-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535208
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 136800504) is (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is NJEOOIHFPZBLPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-31-19-13-6-5-10-16(19)20-21-17(11-7-12-18(21)29)26-23-22(20)24(30)28-25(27-23)32-14-15-8-3-2-4-9-15/h2-6,8-10,13,20H,7,11-12,14H2,1H3,(H2,26,27,28,30)/t20-/m1/s1.
What are the key properties of (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 445.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).