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

C17H13FN4O2S — CID 3304343

IUPACethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cccc(F)c4)nc3c2c1C
InChIInChI=1S/C17H13FN4O2S/c1-3-24-17(23)13-9(2)12-15-20-14(10-5-4-6-11(18)7-10)21-22(15)8-19-16(12)25-13/h4-8H,3H2,1-2H3
InChIKeyCUKIVTVIVHBCMW-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.63
Rot. Bonds3

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

ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 3304343) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID3304343
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Nameethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cccc(F)c4)nc3c2c1C
InChIInChI=1S/C17H13FN4O2S/c1-3-24-17(23)13-9(2)12-15-20-14(10-5-4-6-11(18)7-10)21-22(15)8-19-16(12)25-13/h4-8H,3H2,1-2H3
InChIKeyCUKIVTVIVHBCMW-UHFFFAOYSA-N
XLogP3.63
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-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 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 3304343) is ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1sc2ncn3nc(-c4cccc(F)c4)nc3c2c1C.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is CUKIVTVIVHBCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c1-3-24-17(23)13-9(2)12-15-20-14(10-5-4-6-11(18)7-10)21-22(15)8-19-16(12)25-13/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 3304343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).