3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid

C10H9NO3S — CID 57099213

IUPAC3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc2c(N)c(C(=O)O)sc2c1
InChIInChI=1S/C10H9NO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,11H2,1H3,(H,12,13)
InChIKeyYPHKWWNRVRFHNO-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.19
Rot. Bonds2

About 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid

3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 57099213) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID57099213
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc2c(N)c(C(=O)O)sc2c1
InChIInChI=1S/C10H9NO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,11H2,1H3,(H,12,13)
InChIKeyYPHKWWNRVRFHNO-UHFFFAOYSA-N
XLogP2.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 81301846
3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300692
3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide
CID 114420596
3-amino-N-(1-cyclopropylethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81309556
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propyl-1-benzothiophene-2-carboxamide
CID 81302007
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 81301247

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid (CID 57099213) is 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid is COc1ccc2c(N)c(C(=O)O)sc2c1.
What is the InChIKey of 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is YPHKWWNRVRFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid?
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 57099213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).