2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid

C11H17NO3S — CID 107446443

IUPAC2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)NCC(O)c1sccc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-11(2,3)12-6-8(13)9-7(10(14)15)4-5-16-9/h4-5,8,12-13H,6H2,1-3H3,(H,14,15)
InChIKeyMZBBXXWFKBZRNO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid

2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid (PubChem CID 107446443) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
PubChem CID107446443
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)NCC(O)c1sccc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-11(2,3)12-6-8(13)9-7(10(14)15)4-5-16-9/h4-5,8,12-13H,6H2,1-3H3,(H,14,15)
InChIKeyMZBBXXWFKBZRNO-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid (CID 107446443) is 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid is CC(C)(C)NCC(O)c1sccc1C(=O)O.
What is the InChIKey of 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid?
The InChIKey is MZBBXXWFKBZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(2,3)12-6-8(13)9-7(10(14)15)4-5-16-9/h4-5,8,12-13H,6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid?
2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-1-hydroxyethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107446443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).