(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C24H23N3O3S — CID 93039223

IUPAC(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-3-13-31-24-26-23(29)21-18(14-20(28)25-22(21)27(24)2)17-11-7-8-12-19(17)30-15-16-9-5-4-6-10-16/h3-12,18H,1,13-15H2,2H3,(H,25,28)/t18-/m0/s1
InChIKeyNKZWMQSZBJAZOQ-SFHVURJKSA-N
MW433.53 g/mol
LogP4.11
Rot. Bonds7

About (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 93039223) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID93039223
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-3-13-31-24-26-23(29)21-18(14-20(28)25-22(21)27(24)2)17-11-7-8-12-19(17)30-15-16-9-5-4-6-10-16/h3-12,18H,1,13-15H2,2H3,(H,25,28)/t18-/m0/s1
InChIKeyNKZWMQSZBJAZOQ-SFHVURJKSA-N
XLogP4.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080596
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558
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)-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
(5S)-5-(2-ethoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426191
(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7599082
(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426250
(5R)-5-(3,4-diethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080618
2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746650
5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496326

Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 93039223) is (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1.
What is the InChIKey of (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NKZWMQSZBJAZOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-3-13-31-24-26-23(29)21-18(14-20(28)25-22(21)27(24)2)17-11-7-8-12-19(17)30-15-16-9-5-4-6-10-16/h3-12,18H,1,13-15H2,2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 433.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 93039223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).