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

C22H20ClN3O4S2 — CID 3724023

IUPAC7-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
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1
InChIInChI=1S/C22H20ClN3O4S2/c1-4-30-20(27)18-14(2)25(16-8-6-5-7-9-16)22(31-18)26(17-12-10-15(23)11-13-17)24-19(32-22)21(28)29-3/h5-13H,4H2,1-3H3
InChIKeyYOUKTDKUUXHLKK-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.04
Rot. Bonds5

About 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

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 (PubChem CID 3724023) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID3724023
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name7-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
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1
InChIInChI=1S/C22H20ClN3O4S2/c1-4-30-20(27)18-14(2)25(16-8-6-5-7-9-16)22(31-18)26(17-12-10-15(23)11-13-17)24-19(32-22)21(28)29-3/h5-13H,4H2,1-3H3
InChIKeyYOUKTDKUUXHLKK-UHFFFAOYSA-N
XLogP5.04
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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
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
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
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
dimethyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605125
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
methyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 98464482
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N(c2ccccc2)C2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)S1.
What is the InChIKey of 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?
The InChIKey is YOUKTDKUUXHLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c1-4-30-20(27)18-14(2)25(16-8-6-5-7-9-16)22(31-18)26(17-12-10-15(23)11-13-17)24-19(32-22)21(28)29-3/h5-13H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 490.01 g/mol, XLogP of 5.04, 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 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 3724023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).