methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate

C22H16N4O2S — CID 10525024

IUPACmethyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate
SMILESCOC(=O)c1sc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2c1N
InChIInChI=1S/C22H16N4O2S/c1-28-22(27)19-18(23)17-20-24-15(13-8-4-2-5-9-13)12-16(14-10-6-3-7-11-14)26(20)25-21(17)29-19/h2-12H,23H2,1H3
InChIKeyJHCDSLZFWRAGMP-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.65
Rot. Bonds3

About methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate

methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate (PubChem CID 10525024) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate
PubChem CID10525024
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Namemethyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate
SMILESCOC(=O)c1sc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2c1N
InChIInChI=1S/C22H16N4O2S/c1-28-22(27)19-18(23)17-20-24-15(13-8-4-2-5-9-13)12-16(14-10-6-3-7-11-14)26(20)25-21(17)29-19/h2-12H,23H2,1H3
InChIKeyJHCDSLZFWRAGMP-UHFFFAOYSA-N
XLogP4.65
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate with MolForge

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Related Compounds

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ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
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methyl (E)-3-(2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate
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ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 683021
methyl 3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
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methyl 3,5-diphenylimidazo[4,5-b]pyridine-7-carboxylate
CID 134833852
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate?
The IUPAC name of methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate (CID 10525024) is methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate.
What is the SMILES notation for methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate?
The canonical SMILES for methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate is COC(=O)c1sc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2c1N.
What is the InChIKey of methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate?
The InChIKey is JHCDSLZFWRAGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-28-22(27)19-18(23)17-20-24-15(13-8-4-2-5-9-13)12-16(14-10-6-3-7-11-14)26(20)25-21(17)29-19/h2-12H,23H2,1H3.
What are the key properties of methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate?
methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-9,11-diphenyl-5-thia-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 10525024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).