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

C23H26N2O2S2 — CID 3760518

IUPAC4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=C(C)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C23H26N2O2S2/c1-5-23(4)11-17-18(13-27-23)29-20-19(17)21(26)25(12-16-9-7-6-8-10-16)22(24-20)28-14-15(2)3/h6-10H,2,5,11-14H2,1,3-4H3
InChIKeyFAJNVYNERQZVOQ-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.42
Rot. Bonds6

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

4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3760518) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3760518
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC Name4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=C(C)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3
InChIInChI=1S/C23H26N2O2S2/c1-5-23(4)11-17-18(13-27-23)29-20-19(17)21(26)25(12-16-9-7-6-8-10-16)22(24-20)28-14-15(2)3/h6-10H,2,5,11-14H2,1,3-4H3
InChIKeyFAJNVYNERQZVOQ-UHFFFAOYSA-N
XLogP5.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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

3-Isobutyl-6,6-dimethyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 916049
3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 5210678
7-ethyl-7-methyl-2,3,6,7-tetrahydropyrano[4',3':4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5(9H)-one
CID 659275
6-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
[(3-cyclohexyl-6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 658195
3-amino-6,6-dimethyl-2-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 840141
methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
3-Benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,2,3-triaza-fluoren-4-one
CID 2026019
8-ethyl-8-methyl-3,4,7,10-tetrahydro-2H,6H,8H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[2,1-b][1,3]thiazin-6-one
CID 2862968
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2870135
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3760518) is 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=C(C)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3.
What is the InChIKey of 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is FAJNVYNERQZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-5-23(4)11-17-18(13-27-23)29-20-19(17)21(26)25(12-16-9-7-6-8-10-16)22(24-20)28-14-15(2)3/h6-10H,2,5,11-14H2,1,3-4H3.
What are the key properties of 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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 426.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12-ethyl-12-methyl-5-(2-methylprop-2-enylsulfanyl)-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 3760518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).