dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate

C30H25N3O6S — CID 102320825

IUPACdimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(C(=O)c1ccccc1)CCN2C(=O)c1ccccc1
InChIInChI=1S/C30H25N3O6S/c1-38-27(36)23-24(28(37)39-2)33(22-16-10-5-11-17-22)29(40)30(23)31(25(34)20-12-6-3-7-13-20)18-19-32(30)26(35)21-14-8-4-9-15-21/h3-17H,18-19H2,1-2H3
InChIKeyNHUMQFCZBIUXQH-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.43
Rot. Bonds5

About dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate

dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate (PubChem CID 102320825) has the molecular formula C30H25N3O6S and a molecular weight of 555.61 g/mol. Its IUPAC name is dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate
PubChem CID102320825
Molecular FormulaC30H25N3O6S
Molecular Weight555.61 g/mol
Exact Mass555.15
IUPAC Namedimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(C(=O)c1ccccc1)CCN2C(=O)c1ccccc1
InChIInChI=1S/C30H25N3O6S/c1-38-27(36)23-24(28(37)39-2)33(22-16-10-5-11-17-22)29(40)30(23)31(25(34)20-12-6-3-7-13-20)18-19-32(30)26(35)21-14-8-4-9-15-21/h3-17H,18-19H2,1-2H3
InChIKeyNHUMQFCZBIUXQH-UHFFFAOYSA-N
XLogP3.43
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The IUPAC name of dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate (CID 102320825) is dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(C(=O)c1ccccc1)CCN2C(=O)c1ccccc1.
What is the InChIKey of dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
The InChIKey is NHUMQFCZBIUXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6S/c1-38-27(36)23-24(28(37)39-2)33(22-16-10-5-11-17-22)29(40)30(23)31(25(34)20-12-6-3-7-13-20)18-19-32(30)26(35)21-14-8-4-9-15-21/h3-17H,18-19H2,1-2H3.
What are the key properties of dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate?
dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate has a molecular weight of 555.61 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dibenzoyl-7-phenyl-6-sulfanylidene-1,4,7-triazaspiro[4.4]non-8-ene-8,9-dicarboxylate is sourced from PubChem (CID 102320825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).