ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C18H16N4O2S — CID 1193258

IUPACethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3c(-c4ccc(C)cc4)nnc3c2c1C
InChIInChI=1S/C18H16N4O2S/c1-4-24-18(23)14-11(3)13-16-21-20-15(12-7-5-10(2)6-8-12)22(16)9-19-17(13)25-14/h5-9H,4H2,1-3H3
InChIKeyAQDZFIUVWWYKKU-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.80
Rot. Bonds3

About ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 1193258) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID1193258
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Nameethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3c(-c4ccc(C)cc4)nnc3c2c1C
InChIInChI=1S/C18H16N4O2S/c1-4-24-18(23)14-11(3)13-16-21-20-15(12-7-5-10(2)6-8-12)22(16)9-19-17(13)25-14/h5-9H,4H2,1-3H3
InChIKeyAQDZFIUVWWYKKU-UHFFFAOYSA-N
XLogP3.80
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 1193258) is ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1sc2ncn3c(-c4ccc(C)cc4)nnc3c2c1C.
What is the InChIKey of ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is AQDZFIUVWWYKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-4-24-18(23)14-11(3)13-16-21-20-15(12-7-5-10(2)6-8-12)22(16)9-19-17(13)25-14/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-5-(4-methylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 1193258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).