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

C24H28N4O4S2 — CID 71262361

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

N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 71262361) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
• PubChem CID: 71262361
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
• SMILES: Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)CS(=O)(=O)C3)c2c1
• InChI: InChI=1S/C24H28N4O4S2/c1-17-6-7-20-19(10-17)21(26-14-24(13-25)15-33(29,30)16-24)11-23(27-20)28-8-9-34(31,32)22-5-3-2-4-18(22)12-28/h2-7,10-11H,8-9,12-16,25H2,1H3,(H,26,27)
• InChIKey: PTWOTSKWNKELEW-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?

The IUPAC name of N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 71262361) is N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

What is the SMILES notation for N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?

The canonical SMILES for N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)CS(=O)(=O)C3)c2c1.

What is the InChIKey of N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?

The InChIKey is PTWOTSKWNKELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-17-6-7-20-19(10-17)21(26-14-24(13-25)15-33(29,30)16-24)11-23(27-20)28-8-9-34(31,32)22-5-3-2-4-18(22)12-28/h2-7,10-11H,8-9,12-16,25H2,1H3,(H,26,27).

What are the key properties of N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?

N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 500.65 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 71262361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).