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

C17H16N2O2S2 — CID 913216

IUPAC11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H16N2O2S2/c1-21-11-8-6-10(7-9-11)19-16(20)14-12-4-3-5-13(12)23-15(14)18-17(19)22-2/h6-9H,3-5H2,1-2H3
InChIKeyAEDOIDIDVHRQIC-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.67
Rot. Bonds3

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

11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 913216) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-10-methylsulfanyl-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-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID913216
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C17H16N2O2S2/c1-21-11-8-6-10(7-9-11)19-16(20)14-12-4-3-5-13(12)23-15(14)18-17(19)22-2/h6-9H,3-5H2,1-2H3
InChIKeyAEDOIDIDVHRQIC-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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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
11-Amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 10073508
3-(4-Ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 916362
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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
3-(4-Methoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-10-methylsulfanyl-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-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 913216) is 11-(4-methoxyphenyl)-10-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is AEDOIDIDVHRQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-21-11-8-6-10(7-9-11)19-16(20)14-12-4-3-5-13(12)23-15(14)18-17(19)22-2/h6-9H,3-5H2,1-2H3.
What are the key properties of 11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 344.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).