7-(aminomethyl)-1-benzothiophene-3-carboxylic acid

C10H9NO2S — CID 84779591

IUPAC7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
SMILESNCc1cccc2c(C(=O)O)csc12
InChIInChI=1S/C10H9NO2S/c11-4-6-2-1-3-7-8(10(12)13)5-14-9(6)7/h1-3,5H,4,11H2,(H,12,13)
InChIKeyGPKSQIZZAGSCSI-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.06
Rot. Bonds2

About 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid

7-(aminomethyl)-1-benzothiophene-3-carboxylic acid (PubChem CID 84779591) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
PubChem CID84779591
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
SMILESNCc1cccc2c(C(=O)O)csc12
InChIInChI=1S/C10H9NO2S/c11-4-6-2-1-3-7-8(10(12)13)5-14-9(6)7/h1-3,5H,4,11H2,(H,12,13)
InChIKeyGPKSQIZZAGSCSI-UHFFFAOYSA-N
XLogP2.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181414
[3-(methylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181413
6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
7-(aminomethyl)-1-benzofuran-3-carboxylic acid
CID 84771746
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648
7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid
CID 90124693
1-(7-bromo-1-benzothiophen-3-yl)-2-(4-bromophenyl)ethanone
CID 81141825
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid (CID 84779591) is 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid is NCc1cccc2c(C(=O)O)csc12.
What is the InChIKey of 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The InChIKey is GPKSQIZZAGSCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-4-6-2-1-3-7-8(10(12)13)5-14-9(6)7/h1-3,5H,4,11H2,(H,12,13).
What are the key properties of 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 84779591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).