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

C21H22N4OS2 — CID 2718232

IUPAC7-(3-methylphenyl)-3-propylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C21H22N4OS2/c1-3-11-27-21-23-22-20-24(14-8-6-7-13(2)12-14)18(26)17-15-9-4-5-10-16(15)28-19(17)25(20)21/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyMWMPRTMUKRTIKD-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.78
Rot. Bonds4

About 7-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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 2718232) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 7-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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 CID2718232
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name7-(3-methylphenyl)-3-propylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C21H22N4OS2/c1-3-11-27-21-23-22-20-24(14-8-6-7-13(2)12-14)18(26)17-15-9-4-5-10-16(15)28-19(17)25(20)21/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyMWMPRTMUKRTIKD-UHFFFAOYSA-N
XLogP4.78
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3-methylphenyl)-3-propylsulfanyl-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

4-(2-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 709943
1-(ethylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1420323
1-[(3-methylbutyl)sulfanyl]-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 22331829
3-Methyl-7-phenyl-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 658598
2,3-dimethyl-5-phenyl-8-(propylsulfanyl)thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 2907715
8-(tert-butyl)-4-phenyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3140722
8-tert-butyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3769664
Ethyl 2-((4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetate
CID 658102
ethyl [(4-benzyl-5-oxo-4,5,7,8-tetrahydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CID 658153
3-Benzylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658950
3,13-Dimethyl-7-phenyl-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 659223
N,N-dibutyl-2-[(4-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetamide
CID 660792

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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 2718232) is 7-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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 CCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of 7-(3-methylphenyl)-3-propylsulfanyl-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 MWMPRTMUKRTIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-3-11-27-21-23-22-20-24(14-8-6-7-13(2)12-14)18(26)17-15-9-4-5-10-16(15)28-19(17)25(20)21/h6-8,12H,3-5,9-11H2,1-2H3.
What are the key properties of 7-(3-methylphenyl)-3-propylsulfanyl-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-(3-methylphenyl)-3-propylsulfanyl-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 410.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-3-propylsulfanyl-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 2718232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).