11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C24H26N4O4S2 — CID 43047215

IUPAC11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(CCn2c(SC(C)c3nc(C)no3)nc3sc4c(c3c2=O)CCC4)cc1OC
InChIInChI=1S/C24H26N4O4S2/c1-13(21-25-14(2)27-32-21)33-24-26-22-20(16-6-5-7-19(16)34-22)23(29)28(24)11-10-15-8-9-17(30-3)18(12-15)31-4/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyIHCYLEMUXVWSPN-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.75
Rot. Bonds8

About 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 43047215) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID43047215
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(CCn2c(SC(C)c3nc(C)no3)nc3sc4c(c3c2=O)CCC4)cc1OC
InChIInChI=1S/C24H26N4O4S2/c1-13(21-25-14(2)27-32-21)33-24-26-22-20(16-6-5-7-19(16)34-22)23(29)28(24)11-10-15-8-9-17(30-3)18(12-15)31-4/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyIHCYLEMUXVWSPN-UHFFFAOYSA-N
XLogP4.75
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-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

11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55542935
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2589911
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3438190
10-[(2-methoxy-5-methylphenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7605223
10-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42972158
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3976791
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829584

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-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-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 43047215) is 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-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-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-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-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccc(CCn2c(SC(C)c3nc(C)no3)nc3sc4c(c3c2=O)CCC4)cc1OC.
What is the InChIKey of 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is IHCYLEMUXVWSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-13(21-25-14(2)27-32-21)33-24-26-22-20(16-6-5-7-19(16)34-22)23(29)28(24)11-10-15-8-9-17(30-3)18(12-15)31-4/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 498.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 43047215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).