3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C24H18ClN3O3S2 — CID 40995651

About 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 40995651) has the molecular formula C24H18ClN3O3S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 40995651
• Molecular Formula: C24H18ClN3O3S2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.05
• IUPAC Name: 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3sc4ccccc4c3Cl)sc2cc1OC
• InChI: InChI=1S/C24H18ClN3O3S2/c1-30-17-10-16-20(11-18(17)31-2)33-24(27-16)28(13-14-6-5-9-26-12-14)23(29)22-21(25)15-7-3-4-8-19(15)32-22/h3-12H,13H2,1-2H3
• InChIKey: XPABNHUYEXRRRN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 40995651) is 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3sc4ccccc4c3Cl)sc2cc1OC.

What is the InChIKey of 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is XPABNHUYEXRRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3S2/c1-30-17-10-16-20(11-18(17)31-2)33-24(27-16)28(13-14-6-5-9-26-12-14)23(29)22-21(25)15-7-3-4-8-19(15)32-22/h3-12H,13H2,1-2H3.

What are the key properties of 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40995651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).