ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate

C18H14F2N2O2S — CID 59450302

IUPACethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1Cc1cc(C)sc1-2
InChIInChI=1S/C18H14F2N2O2S/c1-3-24-18(23)15-12-7-10-6-9(2)25-17(10)16(12)22(21-15)14-5-4-11(19)8-13(14)20/h4-6,8H,3,7H2,1-2H3
InChIKeyYFKFQDFFTNCXEV-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.27
Rot. Bonds3

About ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate

ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate (PubChem CID 59450302) has the molecular formula C18H14F2N2O2S and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate
PubChem CID59450302
Molecular FormulaC18H14F2N2O2S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Nameethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1Cc1cc(C)sc1-2
InChIInChI=1S/C18H14F2N2O2S/c1-3-24-18(23)15-12-7-10-6-9(2)25-17(10)16(12)22(21-15)14-5-4-11(19)8-13(14)20/h4-6,8H,3,7H2,1-2H3
InChIKeyYFKFQDFFTNCXEV-UHFFFAOYSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate (CID 59450302) is ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2F)c2c1Cc1cc(C)sc1-2.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate?
The InChIKey is YFKFQDFFTNCXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2S/c1-3-24-18(23)15-12-7-10-6-9(2)25-17(10)16(12)22(21-15)14-5-4-11(19)8-13(14)20/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate?
ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxylate is sourced from PubChem (CID 59450302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).