3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C15H18N2O3S — CID 61448814

IUPAC3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(CC(=O)NC)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H18N2O3S/c1-3-17(9-13(18)16-2)8-11-10-6-4-5-7-12(10)21-14(11)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyTXLIJKOTTSLIRJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.17
Rot. Bonds6

About 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 61448814) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID61448814
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(CC(=O)NC)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C15H18N2O3S/c1-3-17(9-13(18)16-2)8-11-10-6-4-5-7-12(10)21-14(11)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyTXLIJKOTTSLIRJ-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 64520978
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 63864111
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 61448814) is 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is CCN(CC(=O)NC)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is TXLIJKOTTSLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-17(9-13(18)16-2)8-11-10-6-4-5-7-12(10)21-14(11)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61448814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).