1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid

C13H15NO4S — CID 117172694

IUPAC1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCC(C)NCC1=Cc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-9-6-11-10(13(15)16)4-3-5-12(11)19(9,17)18/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyTYPCJSQALGWHAW-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.51
Rot. Bonds4

About 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid

1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117172694) 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-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117172694
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCC(C)NCC1=Cc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-8(2)14-7-9-6-11-10(13(15)16)4-3-5-12(11)19(9,17)18/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyTYPCJSQALGWHAW-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

Analyze 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-7-carboxylic acid
CID 117183135
2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117204321
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117184731
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
CID 117172645
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218
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-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120170

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid (CID 117172694) is 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid is CC(C)NCC1=Cc2c(C(=O)O)cccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is TYPCJSQALGWHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(2)14-7-9-6-11-10(13(15)16)4-3-5-12(11)19(9,17)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-4-carboxylic acid?
1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-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-4-carboxylic acid is sourced from PubChem (CID 117172694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).