methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

C17H13Cl2N3O3S — CID 44822075

IUPACmethyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C17H13Cl2N3O3S/c1-3-22-14-13(15(23)21-17(22)26)9(16(24)25-2)7-12(20-14)8-4-5-10(18)11(19)6-8/h4-7H,3H2,1-2H3,(H,21,23,26)
InChIKeyXEZCUTGPOVGPPC-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.23
Rot. Bonds3

About methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 44822075) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID44822075
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Namemethyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C17H13Cl2N3O3S/c1-3-22-14-13(15(23)21-17(22)26)9(16(24)25-2)7-12(20-14)8-4-5-10(18)11(19)6-8/h4-7H,3H2,1-2H3,(H,21,23,26)
InChIKeyXEZCUTGPOVGPPC-UHFFFAOYSA-N
XLogP4.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 44822075) is methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is XEZCUTGPOVGPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c1-3-22-14-13(15(23)21-17(22)26)9(16(24)25-2)7-12(20-14)8-4-5-10(18)11(19)6-8/h4-7H,3H2,1-2H3,(H,21,23,26).
What are the key properties of methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 410.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 44822075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).