N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C23H28N4O3S — CID 71255183

IUPACN-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCOCCN)c2c1
InChIInChI=1S/C23H28N4O3S/c1-17-6-7-20-19(14-17)21(25-9-12-30-11-8-24)15-23(26-20)27-10-13-31(28,29)22-5-3-2-4-18(22)16-27/h2-7,14-15H,8-13,16,24H2,1H3,(H,25,26)
InChIKeyCFMLSGOYKOTIOQ-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.72
Rot. Bonds7

About N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71255183) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID71255183
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCOCCN)c2c1
InChIInChI=1S/C23H28N4O3S/c1-17-6-7-20-19(14-17)21(25-9-12-30-11-8-24)15-23(26-20)27-10-13-31(28,29)22-5-3-2-4-18(22)16-27/h2-7,14-15H,8-13,16,24H2,1H3,(H,25,26)
InChIKeyCFMLSGOYKOTIOQ-UHFFFAOYSA-N
XLogP2.72
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71255183) is N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCOCCN)c2c1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is CFMLSGOYKOTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-6-7-20-19(14-17)21(25-9-12-30-11-8-24)15-23(26-20)27-10-13-31(28,29)22-5-3-2-4-18(22)16-27/h2-7,14-15H,8-13,16,24H2,1H3,(H,25,26).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 440.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71255183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).