3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

C15H17NO3S — CID 82364868

IUPAC3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)NC(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-3-9(2)16-13(17)8-11-10-6-4-5-7-12(10)20-14(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAZYLHTJDYXKZFS-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 82364868) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID82364868
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)NC(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-3-9(2)16-13(17)8-11-10-6-4-5-7-12(10)20-14(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAZYLHTJDYXKZFS-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 61448814

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (CID 82364868) is 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is CCC(C)NC(=O)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is AZYLHTJDYXKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-9(2)16-13(17)8-11-10-6-4-5-7-12(10)20-14(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82364868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).