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

C21H18N4O5S2 — CID 40965063

IUPACmethyl (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
SMILESCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C21H18N4O5S2/c1-13-18(20(27)30-3)31-21(23(13)15-7-5-4-6-8-15)24(22-19(32-21)14(2)26)16-9-11-17(12-10-16)25(28)29/h4-12H,1-3H3/t21-/m1/s1
InChIKeyHFWYKLNDQZKLPV-OAQYLSRUSA-N
MW470.53 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 40965063) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID40965063
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C21H18N4O5S2/c1-13-18(20(27)30-3)31-21(23(13)15-7-5-4-6-8-15)24(22-19(32-21)14(2)26)16-9-11-17(12-10-16)25(28)29/h4-12H,1-3H3/t21-/m1/s1
InChIKeyHFWYKLNDQZKLPV-OAQYLSRUSA-N
XLogP4.32
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 (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)-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 (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
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
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
methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40849849
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
dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605126
1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40926934
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 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?
The InChIKey is HFWYKLNDQZKLPV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-13-18(20(27)30-3)31-21(23(13)15-7-5-4-6-8-15)24(22-19(32-21)14(2)26)16-9-11-17(12-10-16)25(28)29/h4-12H,1-3H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40965063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).