methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate

C17H16FNO4S2 — CID 3381473

IUPACmethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16FNO4S2/c1-23-17(20)16-15(8-11-24-16)25(21,22)19-9-6-13(7-10-19)12-2-4-14(18)5-3-12/h2-6,8,11H,7,9-10H2,1H3
InChIKeyNDVLTWFHKOHWLU-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.15
Rot. Bonds4

About methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 3381473) has the molecular formula C17H16FNO4S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID3381473
Molecular FormulaC17H16FNO4S2
Molecular Weight381.45 g/mol
Exact Mass381.05
IUPAC Namemethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16FNO4S2/c1-23-17(20)16-15(8-11-24-16)25(21,22)19-9-6-13(7-10-19)12-2-4-14(18)5-3-12/h2-6,8,11H,7,9-10H2,1H3
InChIKeyNDVLTWFHKOHWLU-UHFFFAOYSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]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

Related Compounds

methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-[(13-fluoro-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-5-yl)sulfonyl]thiophene-2-carboxylate
CID 91632611
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-sulfonyl chloride
CID 86204306
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate (CID 3381473) is methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is NDVLTWFHKOHWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S2/c1-23-17(20)16-15(8-11-24-16)25(21,22)19-9-6-13(7-10-19)12-2-4-14(18)5-3-12/h2-6,8,11H,7,9-10H2,1H3.
What are the key properties of methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 3381473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).