N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide

C27H23N3O4S2 — CID 40888830

About N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 40888830) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 40888830
• Molecular Formula: C27H23N3O4S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
• SMILES: CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C(C)=O)C4)oc12
• InChI: InChI=1S/C27H23N3O4S2/c1-3-33-19-9-6-7-16-13-20(34-24(16)19)25(32)29-27-23(26-28-18-8-4-5-10-21(18)35-26)17-11-12-30(15(2)31)14-22(17)36-27/h4-10,13H,3,11-12,14H2,1-2H3,(H,29,32)
• InChIKey: SZRCJIQAVPWSFU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide (CID 40888830) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C(C)=O)C4)oc12.

What is the InChIKey of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide?

The InChIKey is SZRCJIQAVPWSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-3-33-19-9-6-7-16-13-20(34-24(16)19)25(32)29-27-23(26-28-18-8-4-5-10-21(18)35-26)17-11-12-30(15(2)31)14-22(17)36-27/h4-10,13H,3,11-12,14H2,1-2H3,(H,29,32).

What are the key properties of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide?

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40888830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).