10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H20N2O2S2 — CID 23849861

IUPAC10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=C(C)CSc1ccc(-n2c(OC)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C20H20N2O2S2/c1-12(2)11-25-14-9-7-13(8-10-14)22-19(23)17-15-5-4-6-16(15)26-18(17)21-20(22)24-3/h7-10H,1,4-6,11H2,2-3H3
InChIKeyIASYCPCJNWLCJI-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.61
Rot. Bonds5

About 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 23849861) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID23849861
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=C(C)CSc1ccc(-n2c(OC)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C20H20N2O2S2/c1-12(2)11-25-14-9-7-13(8-10-14)22-19(23)17-15-5-4-6-16(15)26-18(17)21-20(22)24-3/h7-10H,1,4-6,11H2,2-3H3
InChIKeyIASYCPCJNWLCJI-UHFFFAOYSA-N
XLogP4.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1069499
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
11-(2-methoxyphenyl)-10-(2-methylprop-2-enylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1293574
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
(2S)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7807642
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
CID 1130123

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 23849861) is 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-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 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=C(C)CSc1ccc(-n2c(OC)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is IASYCPCJNWLCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-12(2)11-25-14-9-7-13(8-10-14)22-19(23)17-15-5-4-6-16(15)26-18(17)21-20(22)24-3/h7-10H,1,4-6,11H2,2-3H3.
What are the key properties of 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 384.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-11-[4-(2-methylprop-2-enylsulfanyl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 23849861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).