7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide

C13H15ClN2OS — CID 28693866

IUPAC7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1sc2c(N)cccc2c1Cl
InChIInChI=1S/C13H15ClN2OS/c1-2-3-7-16-13(17)12-10(14)8-5-4-6-9(15)11(8)18-12/h4-6H,2-3,7,15H2,1H3,(H,16,17)
InChIKeyAFCHUWASMHBCQQ-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.67
Rot. Bonds4

About 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide

7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 28693866) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID28693866
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1sc2c(N)cccc2c1Cl
InChIInChI=1S/C13H15ClN2OS/c1-2-3-7-16-13(17)12-10(14)8-5-4-6-9(15)11(8)18-12/h4-6H,2-3,7,15H2,1H3,(H,16,17)
InChIKeyAFCHUWASMHBCQQ-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide (CID 28693866) is 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide is CCCCNC(=O)c1sc2c(N)cccc2c1Cl.
What is the InChIKey of 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is AFCHUWASMHBCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-3-7-16-13(17)12-10(14)8-5-4-6-9(15)11(8)18-12/h4-6H,2-3,7,15H2,1H3,(H,16,17).
What are the key properties of 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide?
7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 282.80 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-butyl-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 28693866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).