7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C17H18ClN3O4S2 — CID 23605145

IUPAC7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1
InChIInChI=1S/C17H18ClN3O4S2/c1-5-25-15(22)13-10(2)20(3)17(26-13)21(12-8-6-11(18)7-9-12)19-14(27-17)16(23)24-4/h6-9H,5H2,1-4H3
InChIKeyPMUZYDZJPYGJNG-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.46
Rot. Bonds4

About 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 23605145) has the molecular formula C17H18ClN3O4S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID23605145
Molecular FormulaC17H18ClN3O4S2
Molecular Weight427.94 g/mol
Exact Mass427.04
IUPAC Name7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1
InChIInChI=1S/C17H18ClN3O4S2/c1-5-25-15(22)13-10(2)20(3)17(26-13)21(12-8-6-11(18)7-9-12)19-14(27-17)16(23)24-4/h6-9H,5H2,1-4H3
InChIKeyPMUZYDZJPYGJNG-UHFFFAOYSA-N
XLogP3.46
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The IUPAC name of 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 23605145) is 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The canonical SMILES for 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=C(C)N(C)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1.
What is the InChIKey of 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is PMUZYDZJPYGJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S2/c1-5-25-15(22)13-10(2)20(3)17(26-13)21(12-8-6-11(18)7-9-12)19-14(27-17)16(23)24-4/h6-9H,5H2,1-4H3.
What are the key properties of 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 427.94 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 23605145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).