methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C16H15N3O4S — CID 5195245

IUPACmethyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(O)cc1
InChIInChI=1S/C16H15N3O4S/c1-7-10(15(22)23-2)11(8-3-5-9(20)6-4-8)12-13(17-7)18-16(24)19-14(12)21/h3-6,11,20H,1-2H3,(H3,17,18,19,21,24)
InChIKeyKPXLIHMFHIDJGW-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.14
Rot. Bonds2

About methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5195245) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID5195245
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Namemethyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(O)cc1
InChIInChI=1S/C16H15N3O4S/c1-7-10(15(22)23-2)11(8-3-5-9(20)6-4-8)12-13(17-7)18-16(24)19-14(12)21/h3-6,11,20H,1-2H3,(H3,17,18,19,21,24)
InChIKeyKPXLIHMFHIDJGW-UHFFFAOYSA-N
XLogP2.14
TPSA107.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.14
H-Bond Donors ≤ 54
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 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 5195245) is methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(O)cc1.
What is the InChIKey of methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KPXLIHMFHIDJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-7-10(15(22)23-2)11(8-3-5-9(20)6-4-8)12-13(17-7)18-16(24)19-14(12)21/h3-6,11,20H,1-2H3,(H3,17,18,19,21,24).
What are the key properties of methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxyphenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5195245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).