7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C19H18N4O2S — CID 2909321

IUPAC7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1
InChIInChI=1S/C19H18N4O2S/c1-11-3-8-14-15(9-11)26-18-16(14)17(24)23(19-21-20-10-22(18)19)12-4-6-13(25-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyNLDHPWWBNREELN-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.23
Rot. Bonds2

About 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 2909321) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID2909321
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1
InChIInChI=1S/C19H18N4O2S/c1-11-3-8-14-15(9-11)26-18-16(14)17(24)23(19-21-20-10-22(18)19)12-4-6-13(25-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyNLDHPWWBNREELN-UHFFFAOYSA-N
XLogP3.23
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-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
13-Tert-butyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 137656017
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 2909321) is 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is COc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is NLDHPWWBNREELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-3-8-14-15(9-11)26-18-16(14)17(24)23(19-21-20-10-22(18)19)12-4-6-13(25-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 366.45 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-13-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 2909321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).