N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

C29H22N4O3S2 — CID 43966423

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43966423) has the molecular formula C29H22N4O3S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43966423
• Molecular Formula: C29H22N4O3S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
• InChI: InChI=1S/C29H22N4O3S2/c1-35-23-11-12-24(36-2)27-26(23)32-29(38-27)33(17-18-7-5-13-30-16-18)28(34)20-15-22(25-10-6-14-37-25)31-21-9-4-3-8-19(20)21/h3-16H,17H2,1-2H3
• InChIKey: IZIVRFLYFUEQCX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 43966423) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is IZIVRFLYFUEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3S2/c1-35-23-11-12-24(36-2)27-26(23)32-29(38-27)33(17-18-7-5-13-30-16-18)28(34)20-15-22(25-10-6-14-37-25)31-21-9-4-3-8-19(20)21/h3-16H,17H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43966423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).