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

Name: 1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₅NO₄S — CID 117172694

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID	117172694
Molecular Formula	C₁₃H₁₅NO₄S
Molecular Weight	281.33 g/mol
Exact Mass	281.07
IUPAC Name	1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
SMILES	CC(C)NCC1=Cc2c(C(=O)O)cccc2S1(=O)=O
InChI	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)
InChIKey	TYPCJSQALGWHAW-UHFFFAOYSA-N
XLogP	1.51
TPSA	83.47 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.33
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 117172694 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.