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

C17H16ClN3O3S — CID 1115505

IUPACethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c1-3-24-16(23)11-8(2)19-14-13(15(22)21-17(25)20-14)12(11)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H3,19,20,21,22,25)/t12-/m1/s1
InChIKeyCEYQMVGBJGSRIU-GFCCVEGCSA-N
MW377.85 g/mol
LogP3.48
Rot. Bonds3

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

ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1115505) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID1115505
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Nameethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c1-3-24-16(23)11-8(2)19-14-13(15(22)21-17(25)20-14)12(11)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H3,19,20,21,22,25)/t12-/m1/s1
InChIKeyCEYQMVGBJGSRIU-GFCCVEGCSA-N
XLogP3.48
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23739987
ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4S,7S)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110254
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
methyl 5-(2-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4549475

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 1115505) is ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CEYQMVGBJGSRIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-3-24-16(23)11-8(2)19-14-13(15(22)21-17(25)20-14)12(11)9-6-4-5-7-10(9)18/h4-7,12H,3H2,1-2H3,(H3,19,20,21,22,25)/t12-/m1/s1.
What are the key properties of ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(2-chlorophenyl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1115505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).