(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

C25H24ClN3O4S — CID 94080434

IUPAC(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
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC
InChIInChI=1S/C25H24ClN3O4S/c1-4-10-33-19-9-8-16(12-20(19)32-3)18-13-21(30)27-23-22(18)24(31)28-25(29(23)2)34-14-15-6-5-7-17(26)11-15/h4-9,11-12,18H,1,10,13-14H2,2-3H3,(H,27,30)/t18-/m0/s1
InChIKeyJXOBIMIVRTXWTP-SFHVURJKSA-N
MW498.00 g/mol
LogP4.77
Rot. Bonds8

About (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

(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 (PubChem CID 94080434) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94080434
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name(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
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC
InChIInChI=1S/C25H24ClN3O4S/c1-4-10-33-19-9-8-16(12-20(19)32-3)18-13-21(30)27-23-22(18)24(31)28-25(29(23)2)34-14-15-6-5-7-17(26)11-15/h4-9,11-12,18H,1,10,13-14H2,2-3H3,(H,27,30)/t18-/m0/s1
InChIKeyJXOBIMIVRTXWTP-SFHVURJKSA-N
XLogP4.77
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746477
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94788867
5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746546
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496359
(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
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
(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)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080335
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC.
What is the InChIKey of (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?
The InChIKey is JXOBIMIVRTXWTP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-4-10-33-19-9-8-16(12-20(19)32-3)18-13-21(30)27-23-22(18)24(31)28-25(29(23)2)34-14-15-6-5-7-17(26)11-15/h4-9,11-12,18H,1,10,13-14H2,2-3H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.00 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94080434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).