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

C23H28N2O2S2 — CID 145041596

IUPAC11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
SMILESCC.CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H22N2O2S2.C2H6/c1-2-3-12-23-20(25)18-15-10-7-11-17(15)27-19(18)22-21(23)26-13-16(24)14-8-5-4-6-9-14;1-2/h4-6,8-9H,2-3,7,10-13H2,1H3;1-2H3
InChIKeyRFOSRRKBHVVCFR-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.75
Rot. Bonds7

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

11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane (PubChem CID 145041596) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane.

Molecular Properties

Compound Name11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
PubChem CID145041596
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC Name11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
SMILESCC.CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H22N2O2S2.C2H6/c1-2-3-12-23-20(25)18-15-10-7-11-17(15)27-19(18)22-21(23)26-13-16(24)14-8-5-4-6-9-14;1-2/h4-6,8-9H,2-3,7,10-13H2,1H3;1-2H3
InChIKeyRFOSRRKBHVVCFR-UHFFFAOYSA-N
XLogP5.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

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
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
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
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
N-ethyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2696223
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
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-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane?
The IUPAC name of 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) is 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane.
What is the SMILES notation for 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane?
The canonical SMILES for 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane is CC.CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane?
The InChIKey is RFOSRRKBHVVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2.C2H6/c1-2-3-12-23-20(25)18-15-10-7-11-17(15)27-19(18)22-21(23)26-13-16(24)14-8-5-4-6-9-14;1-2/h4-6,8-9H,2-3,7,10-13H2,1H3;1-2H3.
What are the key properties of 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane?
11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane has a molecular weight of 428.62 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane is sourced from PubChem (CID 145041596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).