methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate

C22H22N4O3S2 — CID 3802283

IUPACmethyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C22H22N4O3S2/c1-12-7-6-8-14(11-12)25-18(27)17-15-9-4-5-10-16(15)31-19(17)26-21(25)23-24-22(26)30-13(2)20(28)29-3/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyVRTXVHZPCPVGLK-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate

methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate (PubChem CID 3802283) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate
PubChem CID3802283
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Namemethyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C22H22N4O3S2/c1-12-7-6-8-14(11-12)25-18(27)17-15-9-4-5-10-16(15)31-19(17)26-21(25)23-24-22(26)30-13(2)20(28)29-3/h6-8,11,13H,4-5,9-10H2,1-3H3
InChIKeyVRTXVHZPCPVGLK-UHFFFAOYSA-N
XLogP3.94
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate 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
methyl {[5-oxo-4-phenyl-7-(propan-2-yl)-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}acetate
CID 3640565
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate (CID 3802283) is methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate?
The InChIKey is VRTXVHZPCPVGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-12-7-6-8-14(11-12)25-18(27)17-15-9-4-5-10-16(15)31-19(17)26-21(25)23-24-22(26)30-13(2)20(28)29-3/h6-8,11,13H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate?
methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate has a molecular weight of 454.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(3-methylphenyl)-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3802283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).