tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C16H21F2NO2S — CID 163833658

IUPACtert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(C3CC3)c2C1C(F)F
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-7-6-11-12(13(19)14(17)18)10(8-22-11)9-4-5-9/h8-9,13-14H,4-7H2,1-3H3
InChIKeyOFVAEMQPBJXUSB-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 163833658) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID163833658
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Nametert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(C3CC3)c2C1C(F)F
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-7-6-11-12(13(19)14(17)18)10(8-22-11)9-4-5-9/h8-9,13-14H,4-7H2,1-3H3
InChIKeyOFVAEMQPBJXUSB-UHFFFAOYSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
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 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556107
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
tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 156800966
tert-butyl N-methyl-N-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 176347715
tert-butyl N-methyl-N-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
CID 176347867
tert-butyl N-methyl-N-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophen-5-yl]carbamate
CID 176347899
tert-butyl N-methyl-N-[1-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophen-5-yl]carbamate
CID 176348181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 163833658) is tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2scc(C3CC3)c2C1C(F)F.
What is the InChIKey of tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is OFVAEMQPBJXUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-7-6-11-12(13(19)14(17)18)10(8-22-11)9-4-5-9/h8-9,13-14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 329.41 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 163833658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).