3-amino-4-chloro-1-benzothiophene-2-carboxylic acid

C9H6ClNO2S — CID 84791715

IUPAC3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2cccc(Cl)c12
InChIInChI=1S/C9H6ClNO2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,11H2,(H,12,13)
InChIKeyDZLDSHBBPZMTQG-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.84
Rot. Bonds1

About 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid

3-amino-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 84791715) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID84791715
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2cccc(Cl)c12
InChIInChI=1S/C9H6ClNO2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,11H2,(H,12,13)
InChIKeyDZLDSHBBPZMTQG-UHFFFAOYSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107855016
3-amino-4-chloro-N-thiophen-3-yl-1-benzothiophene-2-carboxamide
CID 66354000
3-amino-N-(5-amino-5-oxopentyl)-4-chloro-1-benzothiophene-2-carboxamide
CID 106241425
3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 106174302
3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 82950351
(3-amino-4-chloro-1-benzothiophen-2-yl)methanol
CID 131030958
3-amino-4-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzothiophene-2-carboxamide
CID 114759403
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
3-amino-4-chloro-N-(2-methoxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 103340529
3,4-dichloro-N-(tetrazolidin-5-yl)-1-benzothiophene-2-carboxamide
CID 85498486
N-(2-bromophenyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
CID 994741
3,4-dichloro-N-(1-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 2931377

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid (CID 84791715) is 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid is Nc1c(C(=O)O)sc2cccc(Cl)c12.
What is the InChIKey of 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is DZLDSHBBPZMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,11H2,(H,12,13).
What are the key properties of 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid?
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 227.67 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84791715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).