9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C25H21ClN2O3S — CID 15989145

IUPAC9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Cl)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3
InChIKeyGTZPSQCPDKLPOJ-UHFFFAOYSA-N
MW464.97 g/mol
LogP4.80
Rot. Bonds5

About 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 15989145) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID15989145
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Cl)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3
InChIKeyGTZPSQCPDKLPOJ-UHFFFAOYSA-N
XLogP4.80
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 15989145) is 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Cl)cc3)c2=O)CCC4)cc1.
What is the InChIKey of 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is GTZPSQCPDKLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3.
What are the key properties of 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 464.97 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 15989145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).