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

C20H22N2O3S2 — CID 7362977

IUPAC11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H22N2O3S2/c1-24-11-10-22-19(23)17-15-8-5-9-16(15)27-18(17)21-20(22)26-13-12-25-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyRVPOWVMRCZRRHB-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.76
Rot. Bonds8

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

11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7362977) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7362977
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H22N2O3S2/c1-24-11-10-22-19(23)17-15-8-5-9-16(15)27-18(17)21-20(22)26-13-12-25-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyRVPOWVMRCZRRHB-UHFFFAOYSA-N
XLogP3.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3976791
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
3-(3-methylbutyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3458888
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681500
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097848
10-[2-(3-fluorophenoxy)ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39524864
5-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pentanenitrile
CID 112773782
2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3173129
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7362977) is 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COCCn1c(SCCOc2ccccc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is RVPOWVMRCZRRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-24-11-10-22-19(23)17-15-8-5-9-16(15)27-18(17)21-20(22)26-13-12-25-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 402.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7362977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).