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

C15H18N2O2S2 — CID 23968955

IUPAC11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)[nH]1)COC(C)(CC)C3
InChIInChI=1S/C15H18N2O2S2/c1-4-6-20-14-16-12(18)11-9-8-19-15(3,5-2)7-10(9)21-13(11)17-14/h4H,1,5-8H2,2-3H3,(H,16,17,18)
InChIKeyYYYBRCDQJDFGPK-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.50
Rot. Bonds4

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

11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 23968955) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID23968955
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)[nH]1)COC(C)(CC)C3
InChIInChI=1S/C15H18N2O2S2/c1-4-6-20-14-16-12(18)11-9-8-19-15(3,5-2)7-10(9)21-13(11)17-14/h4H,1,5-8H2,2-3H3,(H,16,17,18)
InChIKeyYYYBRCDQJDFGPK-UHFFFAOYSA-N
XLogP3.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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

5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2984732
2-[[(12R)-12-ethyl-12-methyl-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 6947269
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
methyl 2-[(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 3344346
10-[(E)-but-2-enyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 15304645
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1153948
(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 753984
3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 2881043
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
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-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 23968955) is 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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-ethyl-11-methyl-5-prop-2-enylsulfanyl-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-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCSc1nc2sc3c(c2c(=O)[nH]1)COC(C)(CC)C3.
What is the InChIKey of 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is YYYBRCDQJDFGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-4-6-20-14-16-12(18)11-9-8-19-15(3,5-2)7-10(9)21-13(11)17-14/h4H,1,5-8H2,2-3H3,(H,16,17,18).
What are the key properties of 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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 322.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-11-methyl-5-prop-2-enylsulfanyl-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 23968955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).