[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C27H25N3O4S — CID 4781877

IUPAC[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C27H25N3O4S/c1-18-23-25(28-21-13-8-14-30(21)26(23)32)35-24(18)27(33)34-17-22(31)29(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyUKFHUNIBKNBXIO-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.10
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 4781877) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID4781877
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C27H25N3O4S/c1-18-23-25(28-21-13-8-14-30(21)26(23)32)35-24(18)27(33)34-17-22(31)29(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyUKFHUNIBKNBXIO-UHFFFAOYSA-N
XLogP4.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate 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 [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 4781877) is [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is UKFHUNIBKNBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18-23-25(28-21-13-8-14-30(21)26(23)32)35-24(18)27(33)34-17-22(31)29(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 4781877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).