N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride

C12H13Cl3N2OS — CID 119408040

IUPACN-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H12Cl2N2OS.ClH/c13-7-2-3-8-9(6-7)18-11(10(8)14)12(17)16-5-1-4-15;/h2-3,6H,1,4-5,15H2,(H,16,17);1H
InChIKeyUYTIOZHHRYOXLZ-UHFFFAOYSA-N
MW339.68 g/mol
LogP3.71
Rot. Bonds4

About N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride

N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 119408040) has the molecular formula C12H13Cl3N2OS and a molecular weight of 339.68 g/mol. Its IUPAC name is N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID119408040
Molecular FormulaC12H13Cl3N2OS
Molecular Weight339.68 g/mol
Exact Mass337.98
IUPAC NameN-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H12Cl2N2OS.ClH/c13-7-2-3-8-9(6-7)18-11(10(8)14)12(17)16-5-1-4-15;/h2-3,6H,1,4-5,15H2,(H,16,17);1H
InChIKeyUYTIOZHHRYOXLZ-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 121238065
3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103769879
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-amino-6-chloro-N-hex-5-ynyl-1-benzothiophene-2-carboxamide
CID 106215539
3,6-dichloro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26585972
3,6-dichloro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 119537076

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride (CID 119408040) is N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride is Cl.NCCCNC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is UYTIOZHHRYOXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS.ClH/c13-7-2-3-8-9(6-7)18-11(10(8)14)12(17)16-5-1-4-15;/h2-3,6H,1,4-5,15H2,(H,16,17);1H.
What are the key properties of N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride?
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 339.68 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119408040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).