(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C24H25N3O3S — CID 94080379

IUPAC(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)c1
InChIInChI=1S/C24H25N3O3S/c1-4-30-18-7-5-6-17(12-18)19-13-20(28)25-22-21(19)23(29)26-24(27(22)3)31-14-16-10-8-15(2)9-11-16/h5-12,19H,4,13-14H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyZDCWNKIUKNBWSY-IBGZPJMESA-N
MW435.55 g/mol
LogP4.25
Rot. Bonds6

About (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080379) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID94080379
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)c1
InChIInChI=1S/C24H25N3O3S/c1-4-30-18-7-5-6-17(12-18)19-13-20(28)25-22-21(19)23(29)26-24(27(22)3)31-14-16-10-8-15(2)9-11-16/h5-12,19H,4,13-14H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyZDCWNKIUKNBWSY-IBGZPJMESA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080476
(5R)-5-(3-ethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080342
5-(3-ethoxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746581
5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746492
2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746667
(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
(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
(5S)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080376
5-(4-hydroxy-2-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609556
5-(2,5-dimethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496352
2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
CID 23609543

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080379) is (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)c1.
What is the InChIKey of (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZDCWNKIUKNBWSY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-4-30-18-7-5-6-17(12-18)19-13-20(28)25-22-21(19)23(29)26-24(27(22)3)31-14-16-10-8-15(2)9-11-16/h5-12,19H,4,13-14H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 435.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).