1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid

C13H15NO4S — CID 117183135

IUPAC1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid
SMILESCC(C)NCC1=Cc2cccc(C(=O)O)c2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-10-6-9-4-3-5-11(13(15)16)12(9)19(10,17)18/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyWIUMPHKFWRIXFH-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.51
Rot. Bonds4

About 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid

1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid (PubChem CID 117183135) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid
PubChem CID117183135
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid
SMILESCC(C)NCC1=Cc2cccc(C(=O)O)c2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-10-6-9-4-3-5-11(13(15)16)12(9)19(10,17)18/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyWIUMPHKFWRIXFH-UHFFFAOYSA-N
XLogP1.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172694
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
CID 117205198
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid (CID 117183135) is 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid is CC(C)NCC1=Cc2cccc(C(=O)O)c2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid?
The InChIKey is WIUMPHKFWRIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(2)14-7-10-6-9-4-3-5-11(13(15)16)12(9)19(10,17)18/h3-6,8,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid?
1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 117183135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).