12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C26H26N2O2S2 — CID 2910265

IUPAC12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C26H26N2O2S2/c1-3-26(2)16-20-21(17-30-26)32-23-22(20)24(29)28(19-12-8-5-9-13-19)25(27-23)31-15-14-18-10-6-4-7-11-18/h4-13H,3,14-17H2,1-2H3
InChIKeyGZTOQIFYWHQPHN-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.02
Rot. Bonds6

About 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2910265) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2910265
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C26H26N2O2S2/c1-3-26(2)16-20-21(17-30-26)32-23-22(20)24(29)28(19-12-8-5-9-13-19)25(27-23)31-15-14-18-10-6-4-7-11-18/h4-13H,3,14-17H2,1-2H3
InChIKeyGZTOQIFYWHQPHN-UHFFFAOYSA-N
XLogP6.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
12-ethyl-5-hexylsulfanyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331832
methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1418328
12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3803292
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3792197
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3758074
5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1388444
12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 3520069
6,12-diethyl-12-methyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 3497873
4-(4-methoxyphenyl)-12,12-dimethyl-5-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2270483
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2910265) is 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is GZTOQIFYWHQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-3-26(2)16-20-21(17-30-26)32-23-22(20)24(29)28(19-12-8-5-9-13-19)25(27-23)31-15-14-18-10-6-4-7-11-18/h4-13H,3,14-17H2,1-2H3.
What are the key properties of 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 462.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2910265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).