ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate

C28H19N7O3S2 — CID 11721072

IUPACethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C28H19N7O3S2/c1-2-38-27(37)24-32-35(18-12-7-4-8-13-18)28-30-21-22(25-29-19(16-40-25)20-14-9-15-39-20)31-34(17-10-5-3-6-11-17)23(21)26(36)33(24)28/h3-16H,2H2,1H3
InChIKeyCEKIAYWBCOFNPT-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.25
Rot. Bonds6

About ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate

ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate (PubChem CID 11721072) has the molecular formula C28H19N7O3S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate
PubChem CID11721072
Molecular FormulaC28H19N7O3S2
Molecular Weight565.64 g/mol
Exact Mass565.10
IUPAC Nameethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C28H19N7O3S2/c1-2-38-27(37)24-32-35(18-12-7-4-8-13-18)28-30-21-22(25-29-19(16-40-25)20-14-9-15-39-20)31-34(17-10-5-3-6-11-17)23(21)26(36)33(24)28/h3-16H,2H2,1H3
InChIKeyCEKIAYWBCOFNPT-UHFFFAOYSA-N
XLogP5.25
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

12-Acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
CID 11627993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate (CID 11721072) is ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12.
What is the InChIKey of ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate?
The InChIKey is CEKIAYWBCOFNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7O3S2/c1-2-38-27(37)24-32-35(18-12-7-4-8-13-18)28-30-21-22(25-29-19(16-40-25)20-14-9-15-39-20)31-34(17-10-5-3-6-11-17)23(21)26(36)33(24)28/h3-16H,2H2,1H3.
What are the key properties of ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate?
ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate is sourced from PubChem (CID 11721072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).