methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C17H23F3N2O4S2 — CID 26399826

IUPACmethyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCCC(F)(F)F)C2
InChIInChI=1S/C17H23F3N2O4S2/c1-26-15(23)14-12-5-10-21(7-4-6-17(18,19)20)11-13(12)27-16(14)28(24,25)22-8-2-3-9-22/h2-11H2,1H3
InChIKeyOHJYMXHCEKGYEH-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26399826) has the molecular formula C17H23F3N2O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26399826
Molecular FormulaC17H23F3N2O4S2
Molecular Weight440.51 g/mol
Exact Mass440.11
IUPAC Namemethyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCCC(F)(F)F)C2
InChIInChI=1S/C17H23F3N2O4S2/c1-26-15(23)14-12-5-10-21(7-4-6-17(18,19)20)11-13(12)27-16(14)28(24,25)22-8-2-3-9-22/h2-11H2,1H3
InChIKeyOHJYMXHCEKGYEH-UHFFFAOYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26399826) is methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CCCC(F)(F)F)C2.
What is the InChIKey of methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is OHJYMXHCEKGYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S2/c1-26-15(23)14-12-5-10-21(7-4-6-17(18,19)20)11-13(12)27-16(14)28(24,25)22-8-2-3-9-22/h2-11H2,1H3.
What are the key properties of methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrrolidin-1-ylsulfonyl-6-(4,4,4-trifluorobutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).