11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C17H16N2O2S — CID 690933

IUPAC11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-18-16-15(13-4-3-5-14(13)22-16)17(20)19(10)11-6-8-12(21-2)9-7-11/h6-9H,3-5H2,1-2H3
InChIKeyJZNFNRUUILCCTE-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.25
Rot. Bonds2

About 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 690933) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID690933
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-18-16-15(13-4-3-5-14(13)22-16)17(20)19(10)11-6-8-12(21-2)9-7-11/h6-9H,3-5H2,1-2H3
InChIKeyJZNFNRUUILCCTE-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-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

Necrostatin-5
CID 1913406
2-Hydrazinyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 746518
3-(3-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 899013
{[3-(4-Ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
CID 1234022
3-(4-Ethoxyphenyl)-2-thiophen-2-ylquinazolin-4-one
CID 724262
3-(4-Ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 916362
5-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082736
1-Mercapto-4-(4-methoxy-phenyl)-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indace n-5-one
CID 1905936
{[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
2-(4-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 11702125
3-(4-Methoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78320170

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 690933) is 11-(4-methoxyphenyl)-10-methyl-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-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is JZNFNRUUILCCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-18-16-15(13-4-3-5-14(13)22-16)17(20)19(10)11-6-8-12(21-2)9-7-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 312.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 690933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).