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

C23H26N4OS2 — CID 22331829

IUPAC3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCCC4)c1
InChIInChI=1S/C23H26N4OS2/c1-14(2)11-12-29-23-25-24-22-26(16-8-6-7-15(3)13-16)20(28)19-17-9-4-5-10-18(17)30-21(19)27(22)23/h6-8,13-14H,4-5,9-12H2,1-3H3
InChIKeyDPLIAIACMGKEEY-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.42
Rot. Bonds5

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

3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 22331829) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 Name3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 CID22331829
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCCC4)c1
InChIInChI=1S/C23H26N4OS2/c1-14(2)11-12-29-23-25-24-22-26(16-8-6-7-15(3)13-16)20(28)19-17-9-4-5-10-18(17)30-21(19)27(22)23/h6-8,13-14H,4-5,9-12H2,1-3H3
InChIKeyDPLIAIACMGKEEY-UHFFFAOYSA-N
XLogP5.42
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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
4-(3-methylphenyl)-1-(propylsulfanyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718232
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
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
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 22331829) is 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCCC4)c1.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 DPLIAIACMGKEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-14(2)11-12-29-23-25-24-22-26(16-8-6-7-15(3)13-16)20(28)19-17-9-4-5-10-18(17)30-21(19)27(22)23/h6-8,13-14H,4-5,9-12H2,1-3H3.
What are the key properties of 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 438.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-7-(3-methylphenyl)-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 22331829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).