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

C20H18N4O2S2 — CID 659420

IUPAC7-(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
SMILESC=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C20H18N4O2S2/c1-3-11-27-20-22-21-19-23(13-8-4-5-9-14(13)26-2)17(25)16-12-7-6-10-15(12)28-18(16)24(19)20/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyHWWMSWMQNJKXEL-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.87
Rot. Bonds5

About 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

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 (PubChem CID 659420) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID659420
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name7-(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
SMILESC=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C20H18N4O2S2/c1-3-11-27-20-22-21-19-23(13-8-4-5-9-14(13)26-2)17(25)16-12-7-6-10-15(12)28-18(16)24(19)20/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyHWWMSWMQNJKXEL-UHFFFAOYSA-N
XLogP3.87
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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-(2-methoxyphenyl)-1-(methylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 659283
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 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?
The InChIKey is HWWMSWMQNJKXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-3-11-27-20-22-21-19-23(13-8-4-5-9-14(13)26-2)17(25)16-12-7-6-10-15(12)28-18(16)24(19)20/h3-5,8-9H,1,6-7,10-11H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 410.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).