methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate

C18H11N5O3S — CID 167138721

IUPACmethyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12
InChIInChI=1S/C18H11N5O3S/c1-26-18(25)10-6-11-14(20-7-10)15-13(16(24)21-11)17-23(22-15)8-12(27-17)9-2-4-19-5-3-9/h2-8H,1H3,(H,21,24)
InChIKeyCWORGNMAMAELMH-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.63
Rot. Bonds2

About methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate

methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate (PubChem CID 167138721) has the molecular formula C18H11N5O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate
PubChem CID167138721
Molecular FormulaC18H11N5O3S
Molecular Weight377.39 g/mol
Exact Mass377.06
IUPAC Namemethyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12
InChIInChI=1S/C18H11N5O3S/c1-26-18(25)10-6-11-14(20-7-10)15-13(16(24)21-11)17-23(22-15)8-12(27-17)9-2-4-19-5-3-9/h2-8H,1H3,(H,21,24)
InChIKeyCWORGNMAMAELMH-UHFFFAOYSA-N
XLogP2.63
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate?
The IUPAC name of methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate (CID 167138721) is methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate?
The canonical SMILES for methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12.
What is the InChIKey of methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate?
The InChIKey is CWORGNMAMAELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3S/c1-26-18(25)10-6-11-14(20-7-10)15-13(16(24)21-11)17-23(22-15)8-12(27-17)9-2-4-19-5-3-9/h2-8H,1H3,(H,21,24).
What are the key properties of methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate?
methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylate is sourced from PubChem (CID 167138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).