ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C18H18ClN3O3S — CID 59506448

IUPACethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)c2nc(SC)nc(Cl)c2C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-3-25-17(24)12-10-22(9-11-7-5-4-6-8-11)16-13(14(12)23)15(19)20-18(21-16)26-2/h4-8,12H,3,9-10H2,1-2H3
InChIKeyZVVQWDSAESTJQE-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.23
Rot. Bonds5

About ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59506448) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID59506448
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Nameethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)c2nc(SC)nc(Cl)c2C1=O
InChIInChI=1S/C18H18ClN3O3S/c1-3-25-17(24)12-10-22(9-11-7-5-4-6-8-11)16-13(14(12)23)15(19)20-18(21-16)26-2/h4-8,12H,3,9-10H2,1-2H3
InChIKeyZVVQWDSAESTJQE-UHFFFAOYSA-N
XLogP3.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161

Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 59506448) is ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)c2nc(SC)nc(Cl)c2C1=O.
What is the InChIKey of ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZVVQWDSAESTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-3-25-17(24)12-10-22(9-11-7-5-4-6-8-11)16-13(14(12)23)15(19)20-18(21-16)26-2/h4-8,12H,3,9-10H2,1-2H3.
What are the key properties of ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59506448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).