2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C24H25N3O4S — CID 50746650

IUPAC2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1c(OC)cccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1)n2C
InChIInChI=1S/C24H25N3O4S/c1-4-31-21-16(11-8-12-18(21)30-3)17-13-19(28)25-22-20(17)23(29)26-24(27(22)2)32-14-15-9-6-5-7-10-15/h5-12,17H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyDUGKQGDVFCCLAZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.95
Rot. Bonds7

About 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 50746650) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID50746650
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1c(OC)cccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1)n2C
InChIInChI=1S/C24H25N3O4S/c1-4-31-21-16(11-8-12-18(21)30-3)17-13-19(28)25-22-20(17)23(29)26-24(27(22)2)32-14-15-9-6-5-7-10-15/h5-12,17H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyDUGKQGDVFCCLAZ-UHFFFAOYSA-N
XLogP3.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

(5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080532
(5R)-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080362
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746580
(5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080254
2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746666
2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746667
(5S)-5-(2-ethoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426191
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609561
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
(5S)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080328
(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080467

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 50746650) is 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1c(OC)cccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1)n2C.
What is the InChIKey of 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DUGKQGDVFCCLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-31-21-16(11-8-12-18(21)30-3)17-13-19(28)25-22-20(17)23(29)26-24(27(22)2)32-14-15-9-6-5-7-10-15/h5-12,17H,4,13-14H2,1-3H3,(H,25,28).
What are the key properties of 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 451.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 50746650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).