11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C12H14N2O2S2 — CID 3792546

IUPAC11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCOCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C12H14N2O2S2/c1-16-6-5-14-11(15)9-7-3-2-4-8(7)18-10(9)13-12(14)17/h2-6H2,1H3,(H,13,17)
InChIKeyDZALNGGEBSMVPJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.26
Rot. Bonds3

About 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 3792546) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID3792546
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCOCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C12H14N2O2S2/c1-16-6-5-14-11(15)9-7-3-2-4-8(7)18-10(9)13-12(14)17/h2-6H2,1H3,(H,13,17)
InChIKeyDZALNGGEBSMVPJ-UHFFFAOYSA-N
XLogP2.26
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3565925
10-sulfanylidene-11-(4,4,4-trifluorobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 115520993
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
3-(1-methoxypropan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43396146
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
11-(3-morpholin-4-ylpropyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 4509069
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
10-sulfanylidene-11-[2-(1,3-thiazol-4-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63825517
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 3792546) is 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is DZALNGGEBSMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-16-6-5-14-11(15)9-7-3-2-4-8(7)18-10(9)13-12(14)17/h2-6H2,1H3,(H,13,17).
What are the key properties of 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 282.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 3792546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).