methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate

C17H17F2NO2S — CID 118200268

IUPACmethyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1cnccc1C1CCC(F)(F)CC1
InChIInChI=1S/C17H17F2NO2S/c1-22-16(21)15-13(5-9-23-15)14-10-20-8-4-12(14)11-2-6-17(18,19)7-3-11/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyKMTOWDVVPBFPFT-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.89
Rot. Bonds3

About methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate

methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate (PubChem CID 118200268) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate
PubChem CID118200268
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Namemethyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1cnccc1C1CCC(F)(F)CC1
InChIInChI=1S/C17H17F2NO2S/c1-22-16(21)15-13(5-9-23-15)14-10-20-8-4-12(14)11-2-6-17(18,19)7-3-11/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyKMTOWDVVPBFPFT-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate (CID 118200268) is methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1cnccc1C1CCC(F)(F)CC1.
What is the InChIKey of methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate?
The InChIKey is KMTOWDVVPBFPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c1-22-16(21)15-13(5-9-23-15)14-10-20-8-4-12(14)11-2-6-17(18,19)7-3-11/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate?
methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4,4-difluorocyclohexyl)-3-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 118200268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).