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

C10H9NO2S — CID 84779594

IUPAC4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
SMILESNCc1cccc2scc(C(=O)O)c12
InChIInChI=1S/C10H9NO2S/c11-4-6-2-1-3-8-9(6)7(5-14-8)10(12)13/h1-3,5H,4,11H2,(H,12,13)
InChIKeyXQIGEAXDEVQXMU-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.06
Rot. Bonds2

About 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid

4-(aminomethyl)-1-benzothiophene-3-carboxylic acid (PubChem CID 84779594) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
PubChem CID84779594
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
SMILESNCc1cccc2scc(C(=O)O)c12
InChIInChI=1S/C10H9NO2S/c11-4-6-2-1-3-8-9(6)7(5-14-8)10(12)13/h1-3,5H,4,11H2,(H,12,13)
InChIKeyXQIGEAXDEVQXMU-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

3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171028
4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
CID 84780187
[3-(methylaminomethyl)-1-benzothiophen-4-yl]methanamine
CID 117170768
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
CID 84689054
4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
CID 130803459
2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
CID 84695893
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
7-(aminomethyl)-1-benzofuran-3-carboxylic acid
CID 84771746

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid (CID 84779594) is 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid is NCc1cccc2scc(C(=O)O)c12.
What is the InChIKey of 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
The InChIKey is XQIGEAXDEVQXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-4-6-2-1-3-8-9(6)7(5-14-8)10(12)13/h1-3,5H,4,11H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid?
4-(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 4-(aminomethyl)-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 84779594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).