N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine

C15H18N2O3S2 — CID 10735759

IUPACN-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
SMILESCNCCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21
InChIInChI=1S/C15H18N2O3S2/c1-16-7-8-20-15-11-5-3-4-6-13(11)17(2)22(18,19)14-10-21-9-12(14)15/h3-6,9-10,15-16H,7-8H2,1-2H3
InChIKeyIYLBEHVNWHCPHQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.21
Rot. Bonds4

About N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine

N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine (PubChem CID 10735759) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
PubChem CID10735759
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC NameN-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
SMILESCNCCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21
InChIInChI=1S/C15H18N2O3S2/c1-16-7-8-20-15-11-5-3-4-6-13(11)17(2)22(18,19)14-10-21-9-12(14)15/h3-6,9-10,15-16H,7-8H2,1-2H3
InChIKeyIYLBEHVNWHCPHQ-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The IUPAC name of N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine (CID 10735759) is N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine.
What is the SMILES notation for N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The canonical SMILES for N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine is CNCCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21.
What is the InChIKey of N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The InChIKey is IYLBEHVNWHCPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-16-7-8-20-15-11-5-3-4-6-13(11)17(2)22(18,19)14-10-21-9-12(14)15/h3-6,9-10,15-16H,7-8H2,1-2H3.
What are the key properties of N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine has a molecular weight of 338.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine is sourced from PubChem (CID 10735759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).