3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid

C12H17NO4S — CID 63336043

IUPAC3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCC(C)C(C)NC(=O)COc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-7(2)8(3)13-10(14)6-17-9-4-5-18-11(9)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVNEWLPRFRZXXBJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.99
Rot. Bonds6

About 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid

3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 63336043) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID63336043
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCC(C)C(C)NC(=O)COc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-7(2)8(3)13-10(14)6-17-9-4-5-18-11(9)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVNEWLPRFRZXXBJ-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethoxy]thiophene-2-carboxylic acid
CID 63338664
3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338003
3-[2-(cycloheptylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336579
4-amino-3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61489341
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
N-[(2S)-3-methylbutan-2-yl]-2-(2-phenylphenoxy)acetamide
CID 8923326
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
2-(2-iodophenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 43075465
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354
3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
CID 82037737
2-[2-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 60773074
N-(3-methylbutan-2-yl)-2-(2-propoxyphenoxy)acetamide
CID 78767914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid (CID 63336043) is 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid is CC(C)C(C)NC(=O)COc1ccsc1C(=O)O.
What is the InChIKey of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is VNEWLPRFRZXXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(2)8(3)13-10(14)6-17-9-4-5-18-11(9)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).