methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

C15H13N3O3S2 — CID 44823703

IUPACmethyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21
InChIInChI=1S/C15H13N3O3S2/c1-3-18-12-11(13(19)17-15(18)22)8(14(20)21-2)7-9(16-12)10-5-4-6-23-10/h4-7H,3H2,1-2H3,(H,17,19,22)
InChIKeyQLFYHYDXZWCQCO-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.99
Rot. Bonds3

About methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 44823703) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID44823703
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21
InChIInChI=1S/C15H13N3O3S2/c1-3-18-12-11(13(19)17-15(18)22)8(14(20)21-2)7-9(16-12)10-5-4-6-23-10/h4-7H,3H2,1-2H3,(H,17,19,22)
InChIKeyQLFYHYDXZWCQCO-UHFFFAOYSA-N
XLogP2.99
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 44823703) is methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3cccs3)nc21.
What is the InChIKey of methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QLFYHYDXZWCQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-3-18-12-11(13(19)17-15(18)22)8(14(20)21-2)7-9(16-12)10-5-4-6-23-10/h4-7H,3H2,1-2H3,(H,17,19,22).
What are the key properties of methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 44823703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).