5-amino-1-benzothiophene-2-carbonyl chloride

C9H6ClNOS — CID 18523489

IUPAC5-amino-1-benzothiophene-2-carbonyl chloride
SMILESNc1ccc2sc(C(=O)Cl)cc2c1
InChIInChI=1S/C9H6ClNOS/c10-9(12)8-4-5-3-6(11)1-2-7(5)13-8/h1-4H,11H2
InChIKeyUPRVFNHGSRPDEI-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.86
Rot. Bonds1

About 5-amino-1-benzothiophene-2-carbonyl chloride

5-amino-1-benzothiophene-2-carbonyl chloride (PubChem CID 18523489) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 5-amino-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-amino-1-benzothiophene-2-carbonyl chloride
PubChem CID18523489
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name5-amino-1-benzothiophene-2-carbonyl chloride
SMILESNc1ccc2sc(C(=O)Cl)cc2c1
InChIInChI=1S/C9H6ClNOS/c10-9(12)8-4-5-3-6(11)1-2-7(5)13-8/h1-4H,11H2
InChIKeyUPRVFNHGSRPDEI-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
5-amino-N-(3-methylcyclobutyl)-1-benzothiophene-2-carboxamide
CID 113467054
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763041
5-amino-N-(1H-pyrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 61393369
5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 61095308
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
5-amino-N-(2,2-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 113303500

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 5-amino-1-benzothiophene-2-carbonyl chloride (CID 18523489) is 5-amino-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-amino-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 5-amino-1-benzothiophene-2-carbonyl chloride is Nc1ccc2sc(C(=O)Cl)cc2c1.
What is the InChIKey of 5-amino-1-benzothiophene-2-carbonyl chloride?
The InChIKey is UPRVFNHGSRPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-9(12)8-4-5-3-6(11)1-2-7(5)13-8/h1-4H,11H2.
What are the key properties of 5-amino-1-benzothiophene-2-carbonyl chloride?
5-amino-1-benzothiophene-2-carbonyl chloride has a molecular weight of 211.67 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 18523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).