7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C18H16N4O2S2 — CID 659283

IUPAC7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC)nnc12)CCC3
InChIInChI=1S/C18H16N4O2S2/c1-24-12-8-4-3-7-11(12)21-15(23)14-10-6-5-9-13(10)26-16(14)22-17(21)19-20-18(22)25-2/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyKNYIOAOTXXESDU-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.31
Rot. Bonds3

About 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 659283) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID659283
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC)nnc12)CCC3
InChIInChI=1S/C18H16N4O2S2/c1-24-12-8-4-3-7-11(12)21-15(23)14-10-6-5-9-13(10)26-16(14)22-17(21)19-20-18(22)25-2/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyKNYIOAOTXXESDU-UHFFFAOYSA-N
XLogP3.31
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Related Compounds

1-(ethylsulfanyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1361981
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propan-2-ylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3811055
7-(2-Methoxyphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 659420
5-allyl-8-[(4-methoxyphenyl)amino]-2,3-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 1178243
1-[(4-isopropoxybenzyl)thio]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2959809
4-(4-methoxyphenyl)-1-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3284348
methyl {[4-(4-methoxyphenyl)-5-oxo-4,5,7,8,9,10-hexahydro-6H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}acetate
CID 658947
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2936611
4-(2-methoxyphenyl)-1-sulfanyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3152502
1-(isopropylthio)-4-(2-methoxyphenyl)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 659091
4-(2-methoxyphenyl)-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 659208
4-allyl-1-[(4-methoxyphenyl)amino]-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1288687

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 659283) is 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC)nnc12)CCC3.
What is the InChIKey of 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is KNYIOAOTXXESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-24-12-8-4-3-7-11(12)21-15(23)14-10-6-5-9-13(10)26-16(14)22-17(21)19-20-18(22)25-2/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 384.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 659283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).