methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C16H14F3NO5S2 — CID 90565484

IUPACmethyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S2/c1-24-15(21)14-12-7-9-26-13(12)6-8-20(14)27(22,23)11-4-2-10(3-5-11)25-16(17,18)19/h2-5,7,9,14H,6,8H2,1H3
InChIKeyHAKQANZBEYZMGZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.11
Rot. Bonds4

About methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 90565484) has the molecular formula C16H14F3NO5S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID90565484
Molecular FormulaC16H14F3NO5S2
Molecular Weight421.42 g/mol
Exact Mass421.03
IUPAC Namemethyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S2/c1-24-15(21)14-12-7-9-26-13(12)6-8-20(14)27(22,23)11-4-2-10(3-5-11)25-16(17,18)19/h2-5,7,9,14H,6,8H2,1H3
InChIKeyHAKQANZBEYZMGZ-UHFFFAOYSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 90565484) is methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is HAKQANZBEYZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S2/c1-24-15(21)14-12-7-9-26-13(12)6-8-20(14)27(22,23)11-4-2-10(3-5-11)25-16(17,18)19/h2-5,7,9,14H,6,8H2,1H3.
What are the key properties of methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 90565484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).