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

C27H27N3O4S2 — CID 43950776

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

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide (PubChem CID 43950776) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 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]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide
• PubChem CID: 43950776
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1OCC
• InChI: InChI=1S/C27H27N3O4S2/c1-4-33-20-11-10-17(14-21(20)34-5-2)25(32)29-27-24(26-28-19-8-6-7-9-22(19)35-26)18-12-13-30(16(3)31)15-23(18)36-27/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,29,32)
• InChIKey: XQHCQKNEGQIFCL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.98
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]-3,4-diethoxybenzamide?

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide (CID 43950776) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide.

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]-3,4-diethoxybenzamide?

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)cc1OCC.

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]-3,4-diethoxybenzamide?

The InChIKey is XQHCQKNEGQIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-4-33-20-11-10-17(14-21(20)34-5-2)25(32)29-27-24(26-28-19-8-6-7-9-22(19)35-26)18-12-13-30(16(3)31)15-23(18)36-27/h6-11,14H,4-5,12-13,15H2,1-3H3,(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]-3,4-diethoxybenzamide?

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide has a molecular weight of 521.66 g/mol, XLogP of 5.98, 7 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]-3,4-diethoxybenzamide is sourced from PubChem (CID 43950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).