11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C16H14N2O2S — CID 899013

IUPAC11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1
InChIInChI=1S/C16H14N2O2S/c1-20-11-5-2-4-10(8-11)18-9-17-15-14(16(18)19)12-6-3-7-13(12)21-15/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyYZBJZQVOJCYDEQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.94
Rot. Bonds2

About 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 899013) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID899013
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1
InChIInChI=1S/C16H14N2O2S/c1-20-11-5-2-4-10(8-11)18-9-17-15-14(16(18)19)12-6-3-7-13(12)21-15/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyYZBJZQVOJCYDEQ-UHFFFAOYSA-N
XLogP2.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 916362
{[3-(2-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
CID 1916846
3-(4-methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1068846
[3-(3-Methoxy-phenyl)-4-oxo-5-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391456
3-(4-Methoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78320170
7-(2-Fluorophenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78321115
3-(4-Methoxyphenyl)-7-(o-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322060
3-(4-Methoxyphenyl)-7-(m-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322062
7-(2-Methoxyphenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322063
7-(3-Methoxyphenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322065
3-(4-Methoxyphenyl)-7-(p-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 86729808
3-(4-methoxyphenyl)-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 899013) is 11-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1.
What is the InChIKey of 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is YZBJZQVOJCYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-11-5-2-4-10(8-11)18-9-17-15-14(16(18)19)12-6-3-7-13(12)21-15/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 298.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 899013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).