methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

C17H20N2O4S3 — CID 71800752

IUPACmethyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C17H20N2O4S3/c1-23-17(20)16-14(7-11-24-16)26(21,22)19-9-5-13(6-10-19)12-25-15-4-2-3-8-18-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyDTUOQKMEYYUGTA-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.12
Rot. Bonds6

About methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 71800752) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID71800752
Molecular FormulaC17H20N2O4S3
Molecular Weight412.56 g/mol
Exact Mass412.06
IUPAC Namemethyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C17H20N2O4S3/c1-23-17(20)16-14(7-11-24-16)26(21,22)19-9-5-13(6-10-19)12-25-15-4-2-3-8-18-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyDTUOQKMEYYUGTA-UHFFFAOYSA-N
XLogP3.12
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 71800752) is methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(CSc2ccccn2)CC1.
What is the InChIKey of methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is DTUOQKMEYYUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S3/c1-23-17(20)16-14(7-11-24-16)26(21,22)19-9-5-13(6-10-19)12-25-15-4-2-3-8-18-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3.
What are the key properties of methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 71800752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).