methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate

C16H19NO4S2 — CID 2739083

IUPACmethyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)12-9-11(14(22-12)15(18)21-4)10-23(19,20)13-7-5-6-8-17-13/h5-9H,10H2,1-4H3
InChIKeyGJVRFXMDRKWSOU-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.20
Rot. Bonds4

About methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate

methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate (PubChem CID 2739083) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate
PubChem CID2739083
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Namemethyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)12-9-11(14(22-12)15(18)21-4)10-23(19,20)13-7-5-6-8-17-13/h5-9H,10H2,1-4H3
InChIKeyGJVRFXMDRKWSOU-UHFFFAOYSA-N
XLogP3.20
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate (CID 2739083) is methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccccn1.
What is the InChIKey of methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate?
The InChIKey is GJVRFXMDRKWSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-16(2,3)12-9-11(14(22-12)15(18)21-4)10-23(19,20)13-7-5-6-8-17-13/h5-9H,10H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate?
methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).