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

C16H19NO2S2 — CID 2739080

IUPACmethyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1ccccn1
InChIInChI=1S/C16H19NO2S2/c1-16(2,3)12-9-11(14(21-12)15(18)19-4)10-20-13-7-5-6-8-17-13/h5-9H,10H2,1-4H3
InChIKeyMZSPMOPUMUZHQZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.52
Rot. Bonds4

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

methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate (PubChem CID 2739080) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate
PubChem CID2739080
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Namemethyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1ccccn1
InChIInChI=1S/C16H19NO2S2/c1-16(2,3)12-9-11(14(21-12)15(18)19-4)10-20-13-7-5-6-8-17-13/h5-9H,10H2,1-4H3
InChIKeyMZSPMOPUMUZHQZ-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate (CID 2739080) is methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccn1.
What is the InChIKey of methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The InChIKey is MZSPMOPUMUZHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-16(2,3)12-9-11(14(21-12)15(18)19-4)10-20-13-7-5-6-8-17-13/h5-9H,10H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate?
methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-(pyridin-2-ylsulfanylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2739080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).