3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid

C16H24O5S — CID 57178038

IUPAC3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)c(C(C)(C)C)c1OC(C)(C)C
InChIInChI=1S/C16H24O5S/c1-8-20-14(19)12-10(21-16(5,6)7)9(15(2,3)4)11(22-12)13(17)18/h8H2,1-7H3,(H,17,18)
InChIKeyAZRREDDQEMLKRY-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.10
Rot. Bonds4

About 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid

3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid (PubChem CID 57178038) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid
PubChem CID57178038
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)c(C(C)(C)C)c1OC(C)(C)C
InChIInChI=1S/C16H24O5S/c1-8-20-14(19)12-10(21-16(5,6)7)9(15(2,3)4)11(22-12)13(17)18/h8H2,1-7H3,(H,17,18)
InChIKeyAZRREDDQEMLKRY-UHFFFAOYSA-N
XLogP4.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid (CID 57178038) is 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid is CCOC(=O)c1sc(C(=O)O)c(C(C)(C)C)c1OC(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid?
The InChIKey is AZRREDDQEMLKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-8-20-14(19)12-10(21-16(5,6)7)9(15(2,3)4)11(22-12)13(17)18/h8H2,1-7H3,(H,17,18).
What are the key properties of 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid?
3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid has a molecular weight of 328.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 57178038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).