2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C22H21N3O4S2 — CID 2001875

IUPAC2-O-ethyl 7-O-methyl (5S)-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)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O4S2/c1-4-29-21(27)19-23-25(17-13-9-6-10-14-17)22(31-19)24(16-11-7-5-8-12-16)15(2)18(30-22)20(26)28-3/h5-14H,4H2,1-3H3/t22-/m0/s1
InChIKeyZJTDXKMLRLJNAF-QFIPXVFZSA-N
MW455.56 g/mol
LogP4.39
Rot. Bonds5

About 2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 2001875) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
PubChem CID2001875
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-O-ethyl 7-O-methyl (5S)-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)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O4S2/c1-4-29-21(27)19-23-25(17-13-9-6-10-14-17)22(31-19)24(16-11-7-5-8-12-16)15(2)18(30-22)20(26)28-3/h5-14H,4H2,1-3H3/t22-/m0/s1
InChIKeyZJTDXKMLRLJNAF-QFIPXVFZSA-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 2-O-ethyl 7-O-methyl (5S)-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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Related Compounds

2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3823660
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3724023
dimethyl (5R)-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40937914
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205
diethyl (5R)-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40905662
7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40927024
ethyl (5S)-7-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2004271
methyl (5R)-2-acetyl-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
CID 40965063
2-O-ethyl 7-O-methyl (5S)-4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669943
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
methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 6017669
ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 92947543

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 7-O-methyl (5S)-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 2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 2001875) is 2-O-ethyl 7-O-methyl (5S)-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 2-O-ethyl 7-O-methyl (5S)-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 2-O-ethyl 7-O-methyl (5S)-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)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1.
What is the InChIKey of 2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
The InChIKey is ZJTDXKMLRLJNAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-4-29-21(27)19-23-25(17-13-9-6-10-14-17)22(31-19)24(16-11-7-5-8-12-16)15(2)18(30-22)20(26)28-3/h5-14H,4H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?
2-O-ethyl 7-O-methyl (5S)-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 2-O-ethyl 7-O-methyl (5S)-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 2001875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).