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

C19H26N2O2S2 — CID 3276310

IUPAC12-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
SMILESC=CCn1c(SCC(C)C)nc2sc3c(c2c1=O)CC(C)(CC)OC3
InChIInChI=1S/C19H26N2O2S2/c1-6-8-21-17(22)15-13-9-19(5,7-2)23-10-14(13)25-16(15)20-18(21)24-11-12(3)4/h6,12H,1,7-11H2,2-5H3
InChIKeyHDBMLBDYLHMKBJ-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.63
Rot. Bonds6

About 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

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 (PubChem CID 3276310) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID3276310
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC Name12-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
SMILESC=CCn1c(SCC(C)C)nc2sc3c(c2c1=O)CC(C)(CC)OC3
InChIInChI=1S/C19H26N2O2S2/c1-6-8-21-17(22)15-13-9-19(5,7-2)23-10-14(13)25-16(15)20-18(21)24-11-12(3)4/h6,12H,1,7-11H2,2-5H3
InChIKeyHDBMLBDYLHMKBJ-UHFFFAOYSA-N
XLogP4.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
CID 53312618
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
(12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-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 1416227
(6R)-6-methyl-3-prop-2-enyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40651019
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
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-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
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(SCC(C)C)nc2sc3c(c2c1=O)CC(C)(CC)OC3.
What is the InChIKey of 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?
The InChIKey is HDBMLBDYLHMKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-6-8-21-17(22)15-13-9-19(5,7-2)23-10-14(13)25-16(15)20-18(21)24-11-12(3)4/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 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?
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 has a molecular weight of 378.56 g/mol, XLogP of 4.63, 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-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 is sourced from PubChem (CID 3276310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).