11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H24N2O2S2 — CID 23940653

IUPAC11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=C(C)Cn1c(SCCC)nc2sc3c(c2c1=O)COC(C)(C)C3
InChIInChI=1S/C18H24N2O2S2/c1-6-7-23-17-19-15-14(16(21)20(17)9-11(2)3)12-10-22-18(4,5)8-13(12)24-15/h2,6-10H2,1,3-5H3
InChIKeyQBIJXNZUDGYASM-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.39
Rot. Bonds5

About 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 23940653) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID23940653
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=C(C)Cn1c(SCCC)nc2sc3c(c2c1=O)COC(C)(C)C3
InChIInChI=1S/C18H24N2O2S2/c1-6-7-23-17-19-15-14(16(21)20(17)9-11(2)3)12-10-22-18(4,5)8-13(12)24-15/h2,6-10H2,1,3-5H3
InChIKeyQBIJXNZUDGYASM-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-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

12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3719833
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23876552
(6R)-6-methyl-3-prop-2-enyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40651019
N-cyclopentyl-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 6491649
12-ethyl-12-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3276310
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
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1212975
4-benzyl-12,12-dimethyl-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 1022841
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
N-methyl-N-phenyl-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1417620
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 171977667

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 23940653) is 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-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 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=C(C)Cn1c(SCCC)nc2sc3c(c2c1=O)COC(C)(C)C3.
What is the InChIKey of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QBIJXNZUDGYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-6-7-23-17-19-15-14(16(21)20(17)9-11(2)3)12-10-22-18(4,5)8-13(12)24-15/h2,6-10H2,1,3-5H3.
What are the key properties of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-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 364.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-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 23940653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).