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

C25H21BrN2O3S — CID 15989163

IUPAC9-[2-(4-bromophenyl)-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(Br)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21BrN2O3S/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
InChIKeyHEXQIYSDTBTMCD-UHFFFAOYSA-N
MW509.43 g/mol
LogP4.91
Rot. Bonds5

About 9-[2-(4-bromophenyl)-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-bromophenyl)-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 15989163) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 9-[2-(4-bromophenyl)-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-bromophenyl)-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 CID15989163
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name9-[2-(4-bromophenyl)-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(Br)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21BrN2O3S/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
InChIKeyHEXQIYSDTBTMCD-UHFFFAOYSA-N
XLogP4.91
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[2-(4-bromophenyl)-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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Related Compounds

N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
CID 6621531
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429306
3-(4-ethylphenyl)-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429249
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]-N,N-diethylacetamide
CID 15989231
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
11-(4-chlorophenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989124
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15989345
9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 6619259
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-bromophenyl)-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-bromophenyl)-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 15989163) is 9-[2-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)cc3)c2=O)CCC4)cc1.
What is the InChIKey of 9-[2-(4-bromophenyl)-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 HEXQIYSDTBTMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/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-bromophenyl)-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-bromophenyl)-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 509.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-bromophenyl)-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 15989163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).