6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C22H17N3O4S2 — CID 20767846

About 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 20767846) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 20767846
• Molecular Formula: C22H17N3O4S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.07
• IUPAC Name: 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(-c5nc(CO)cs5)sc34)ccc12
• InChI: InChI=1S/C22H17N3O4S2/c1-11-19(21(27)23-2)14-4-3-13(7-17(14)28-11)29-16-5-6-24-15-8-18(31-20(15)16)22-25-12(9-26)10-30-22/h3-8,10,26H,9H2,1-2H3,(H,23,27)
• InChIKey: AIKCOVPTNKRTJF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 20767846) is 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(-c5nc(CO)cs5)sc34)ccc12.

What is the InChIKey of 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The InChIKey is AIKCOVPTNKRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-11-19(21(27)23-2)14-4-3-13(7-17(14)28-11)29-16-5-6-24-15-8-18(31-20(15)16)22-25-12(9-26)10-30-22/h3-8,10,26H,9H2,1-2H3,(H,23,27).

What are the key properties of 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 20767846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).