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

C23H23N3O3S2 — CID 2004271

IUPACethyl (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
SMILESCCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-14-10-9-11-15(19)2)23(31-21)25(18-12-7-6-8-13-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3/t23-/m0/s1
InChIKeyVOOGYQOEDKQOQS-QHCPKHFHSA-N
MW453.59 g/mol
LogP5.11
Rot. Bonds5

About 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

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 (PubChem CID 2004271) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID2004271
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-14-10-9-11-15(19)2)23(31-21)25(18-12-7-6-8-13-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3/t23-/m0/s1
InChIKeyVOOGYQOEDKQOQS-QHCPKHFHSA-N
XLogP5.11
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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 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
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
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
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
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
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)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669960
ethyl (5S,7Z)-7-(1,3-benzodioxol-5-ylmethylidene)-4-(3-methylphenyl)-8-oxo-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 98464472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VOOGYQOEDKQOQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-5-29-22(28)21-24-26(19-14-10-9-11-15(19)2)23(31-21)25(18-12-7-6-8-13-18)16(3)20(30-23)17(4)27/h6-14H,5H2,1-4H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2004271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).