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

C23H23N3O4S2 — CID 3298199

IUPAC7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(C)cc2)S1
InChIInChI=1S/C23H23N3O4S2/c1-5-30-21(27)19-16(3)25(17-9-7-6-8-10-17)23(31-19)26(18-13-11-15(2)12-14-18)24-20(32-23)22(28)29-4/h6-14H,5H2,1-4H3
InChIKeyYXCYZCVTSXFRTM-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.69
Rot. Bonds5

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

7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 3298199) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-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 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID3298199
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(C)cc2)S1
InChIInChI=1S/C23H23N3O4S2/c1-5-30-21(27)19-16(3)25(17-9-7-6-8-10-17)23(31-19)26(18-13-11-15(2)12-14-18)24-20(32-23)22(28)29-4/h6-14H,5H2,1-4H3
InChIKeyYXCYZCVTSXFRTM-UHFFFAOYSA-N
XLogP4.69
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-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 8-methyl-4-(4-methylphenyl)-9-phenyl-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 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 3298199) is 7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-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 8-methyl-4-(4-methylphenyl)-9-phenyl-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 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(C)cc2)S1.
What is the InChIKey of 7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is YXCYZCVTSXFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-5-30-21(27)19-16(3)25(17-9-7-6-8-10-17)23(31-19)26(18-13-11-15(2)12-14-18)24-20(32-23)22(28)29-4/h6-14H,5H2,1-4H3.
What are the key properties of 7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 469.59 g/mol, XLogP of 4.69, 5 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 8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 3298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).