N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide

C28H26N4O3S2 — CID 43959906

About N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43959906) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43959906
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C28H26N4O3S2/c1-3-31(4-2)11-12-32(28-30-22-15-23-24(35-17-34-23)16-26(22)37-28)27(33)19-14-21(25-10-7-13-36-25)29-20-9-6-5-8-18(19)20/h5-10,13-16H,3-4,11-12,17H2,1-2H3
• InChIKey: IDPPNKFTZIWSQU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 43959906) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide is CCN(CC)CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2cc3c(cc2s1)OCO3.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is IDPPNKFTZIWSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-3-31(4-2)11-12-32(28-30-22-15-23-24(35-17-34-23)16-26(22)37-28)27(33)19-14-21(25-10-7-13-36-25)29-20-9-6-5-8-18(19)20/h5-10,13-16H,3-4,11-12,17H2,1-2H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide?

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43959906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).