(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C24H22ClN3O3S — CID 94080467

IUPAC(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C
InChIInChI=1S/C24H22ClN3O3S/c1-3-12-31-19-7-5-4-6-17(19)18-13-20(29)26-22-21(18)23(30)27-24(28(22)2)32-14-15-8-10-16(25)11-9-15/h3-11,18H,1,12-14H2,2H3,(H,26,29)/t18-/m1/s1
InChIKeyJACUXRXELPNQRQ-GOSISDBHSA-N
MW467.98 g/mol
LogP4.76
Rot. Bonds7

About (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080467) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID94080467
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C
InChIInChI=1S/C24H22ClN3O3S/c1-3-12-31-19-7-5-4-6-17(19)18-13-20(29)26-22-21(18)23(30)27-24(28(22)2)32-14-15-8-10-16(25)11-9-15/h3-11,18H,1,12-14H2,2H3,(H,26,29)/t18-/m1/s1
InChIKeyJACUXRXELPNQRQ-GOSISDBHSA-N
XLogP4.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.76
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

(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
2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609607
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-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039223
(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-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609558
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080434
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080476
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496359
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
2-benzylsulfanyl-5-(2-ethoxy-3-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746650

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (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) is (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C.
What is the InChIKey of (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JACUXRXELPNQRQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-3-12-31-19-7-5-4-6-17(19)18-13-20(29)26-22-21(18)23(30)27-24(28(22)2)32-14-15-8-10-16(25)11-9-15/h3-11,18H,1,12-14H2,2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 467.98 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-(2-prop-2-enoxyphenyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).