tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate

C15H20F2N2O2S — CID 171786882

IUPACtert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(F)(F)c3ccsc3C2C1
InChIInChI=1S/C15H20F2N2O2S/c1-14(2,3)21-13(20)18-5-6-19-9-15(16,17)10-4-7-22-12(10)11(19)8-18/h4,7,11H,5-6,8-9H2,1-3H3
InChIKeyMCPYJOHWCXXPQN-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.45
Rot. Bonds

About tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate

tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate (PubChem CID 171786882) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
PubChem CID171786882
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Nametert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(F)(F)c3ccsc3C2C1
InChIInChI=1S/C15H20F2N2O2S/c1-14(2,3)21-13(20)18-5-6-19-9-15(16,17)10-4-7-22-12(10)11(19)8-18/h4,7,11H,5-6,8-9H2,1-3H3
InChIKeyMCPYJOHWCXXPQN-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate with MolForge

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
tert-butyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 72149212
1,1-Dimethylethyl 2-fluoro-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 73554390
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556098
tert-butyl 4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556101
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009
tert-butyl (4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 148027357
7,7-Difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-10-one
CID 171786805
tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
CID 171786830
Tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
CID 171786855
tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate
CID 171786895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The IUPAC name of tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate (CID 171786882) is tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate.
What is the SMILES notation for tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The canonical SMILES for tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2CC(F)(F)c3ccsc3C2C1.
What is the InChIKey of tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The InChIKey is MCPYJOHWCXXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-14(2,3)21-13(20)18-5-6-19-9-15(16,17)10-4-7-22-12(10)11(19)8-18/h4,7,11H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate has a molecular weight of 330.40 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate is sourced from PubChem (CID 171786882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).