diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate

C17H18ClN3O6S — CID 14788038

IUPACdiethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H18ClN3O6S/c1-4-26-15(22)12-9(3)19-16(28)20(17(23)27-5-2)14(12)10-7-6-8-11(13(10)18)21(24)25/h6-8,14H,4-5H2,1-3H3,(H,19,28)
InChIKeyATLXNZGPMCSQAI-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.47
Rot. Bonds5

About diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate

diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 14788038) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID14788038
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Namediethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H18ClN3O6S/c1-4-26-15(22)12-9(3)19-16(28)20(17(23)27-5-2)14(12)10-7-6-8-11(13(10)18)21(24)25/h6-8,14H,4-5H2,1-3H3,(H,19,28)
InChIKeyATLXNZGPMCSQAI-UHFFFAOYSA-N
XLogP3.47
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 14788038) is diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is ATLXNZGPMCSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-4-26-15(22)12-9(3)19-16(28)20(17(23)27-5-2)14(12)10-7-6-8-11(13(10)18)21(24)25/h6-8,14H,4-5H2,1-3H3,(H,19,28).
What are the key properties of diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate?
diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 427.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 14788038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).