5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

C14H18BrN3O2S — CID 178176458

IUPAC5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2sc(Br)cc2N=C(N)C1
InChIInChI=1S/C14H18BrN3O2S/c1-3-5-18(20-4-2)14(19)9-6-11-10(8-12(15)21-11)17-13(16)7-9/h6,8H,3-5,7H2,1-2H3,(H2,16,17)
InChIKeyRAYLWMUXYWTJTD-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.48
Rot. Bonds5

About 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (PubChem CID 178176458) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
PubChem CID178176458
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
SMILESCCCN(OCC)C(=O)C1=Cc2sc(Br)cc2N=C(N)C1
InChIInChI=1S/C14H18BrN3O2S/c1-3-5-18(20-4-2)14(19)9-6-11-10(8-12(15)21-11)17-13(16)7-9/h6,8H,3-5,7H2,1-2H3,(H2,16,17)
InChIKeyRAYLWMUXYWTJTD-UHFFFAOYSA-N
XLogP3.48
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?
The IUPAC name of 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (CID 178176458) is 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.
What is the SMILES notation for 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?
The canonical SMILES for 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is CCCN(OCC)C(=O)C1=Cc2sc(Br)cc2N=C(N)C1.
What is the InChIKey of 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?
The InChIKey is RAYLWMUXYWTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-3-5-18(20-4-2)14(19)9-6-11-10(8-12(15)21-11)17-13(16)7-9/h6,8H,3-5,7H2,1-2H3,(H2,16,17).
What are the key properties of 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?
5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide has a molecular weight of 372.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is sourced from PubChem (CID 178176458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).