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

C22H21N3O4S2 — CID 2954996

IUPAC7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-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)=NN2c2ccccc2)S1
InChIInChI=1S/C22H21N3O4S2/c1-4-29-20(26)18-15(2)24(16-11-7-5-8-12-16)22(30-18)25(17-13-9-6-10-14-17)23-19(31-22)21(27)28-3/h5-14H,4H2,1-3H3
InChIKeyBEINOCSYNIDIRQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.39
Rot. Bonds5

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

7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 2954996) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-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-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID2954996
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-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)=NN2c2ccccc2)S1
InChIInChI=1S/C22H21N3O4S2/c1-4-29-20(26)18-15(2)24(16-11-7-5-8-12-16)22(30-18)25(17-13-9-6-10-14-17)23-19(31-22)21(27)28-3/h5-14H,4H2,1-3H3
InChIKeyBEINOCSYNIDIRQ-UHFFFAOYSA-N
XLogP4.39
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-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-4,9-diphenyl-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-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 2954996) is 7-O-ethyl 2-O-methyl 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 7-O-ethyl 2-O-methyl 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 7-O-ethyl 2-O-methyl 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=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccccc2)S1.
What is the InChIKey of 7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is BEINOCSYNIDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-4-29-20(26)18-15(2)24(16-11-7-5-8-12-16)22(30-18)25(17-13-9-6-10-14-17)23-19(31-22)21(27)28-3/h5-14H,4H2,1-3H3.
What are the key properties of 7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl 8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.39, 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-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 2954996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).