diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C23H23N3O4S2 — CID 3575966

IUPACdiethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O4S2/c1-4-29-21(27)19-16(3)25(17-12-8-6-9-13-17)23(31-19)26(18-14-10-7-11-15-18)24-20(32-23)22(28)30-5-2/h6-15H,4-5H2,1-3H3
InChIKeyLFTRYZDRCLILES-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.78
Rot. Bonds6

About diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 3575966) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID3575966
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Namediethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O4S2/c1-4-29-21(27)19-16(3)25(17-12-8-6-9-13-17)23(31-19)26(18-14-10-7-11-15-18)24-20(32-23)22(28)30-5-2/h6-15H,4-5H2,1-3H3
InChIKeyLFTRYZDRCLILES-UHFFFAOYSA-N
XLogP4.78
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The IUPAC name of diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 3575966) is diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.
What is the SMILES notation for diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The canonical SMILES for diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(=O)OCC)=C(C)N2c1ccccc1.
What is the InChIKey of diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is LFTRYZDRCLILES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-4-29-21(27)19-16(3)25(17-12-8-6-9-13-17)23(31-19)26(18-14-10-7-11-15-18)24-20(32-23)22(28)30-5-2/h6-15H,4-5H2,1-3H3.
What are the key properties of diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
diethyl 8-methyl-4,9-diphenyl-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 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 3575966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).