11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H18N2O2S2 — CID 1357432

IUPAC11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H18N2O2S2/c1-2-21-18(23)16-13-9-6-10-15(13)25-17(16)20-19(21)24-11-14(22)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyJDBLYTWABMHLOV-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.94
Rot. Bonds5

About 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 1357432) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID1357432
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H18N2O2S2/c1-2-21-18(23)16-13-9-6-10-15(13)25-17(16)20-19(21)24-11-14(22)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyJDBLYTWABMHLOV-UHFFFAOYSA-N
XLogP3.94
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
CID 145041596
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3633296
10-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876997
4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2339808
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
N-(2,6-dichlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3572376
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
3-methyl-2-(4-oxo-4-phenylbutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773870

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 1357432) is 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is JDBLYTWABMHLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-2-21-18(23)16-13-9-6-10-15(13)25-17(16)20-19(21)24-11-14(22)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 370.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 1357432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).