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

About 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

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 (PubChem CID 50746477) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	50746477
Molecular Formula	C25H24ClN3O4S
Molecular Weight	498.00 g/mol
Exact Mass	497.12
IUPAC Name	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
SMILES	C=CCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2Cl)n3C)cc1OC
InChI	InChI=1S/C25H24ClN3O4S/c1-4-11-33-19-10-9-15(12-20(19)32-3)17-13-21(30)27-23-22(17)24(31)28-25(29(23)2)34-14-16-7-5-6-8-18(16)26/h4-10,12,17H,1,11,13-14H2,2-3H3,(H,27,30)
InChIKey	BNVJHSYQPFYMHP-UHFFFAOYSA-N
XLogP	4.77
TPSA	82.45 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2Cl)n3C)cc1OC.

What is the InChIKey of 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?

The InChIKey is BNVJHSYQPFYMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-4-11-33-19-10-9-15(12-20(19)32-3)17-13-21(30)27-23-22(17)24(31)28-25(29(23)2)34-14-16-7-5-6-8-18(16)26/h4-10,12,17H,1,11,13-14H2,2-3H3,(H,27,30).

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 50746477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).