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

C31H29N3O4S2 — CID 5073316

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 5073316) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 5073316
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cc(OC)c1OC
• InChI: InChI=1S/C31H29N3O4S2/c1-36-23-15-20(16-24(37-2)28(23)38-3)29(35)33-31-27(30-32-22-11-7-8-12-25(22)39-30)21-13-14-34(18-26(21)40-31)17-19-9-5-4-6-10-19/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,33,35)
• InChIKey: GJCBCYHTKWNGMA-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide (CID 5073316) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(Cc2ccccc2)C3)cc(OC)c1OC.

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

The InChIKey is GJCBCYHTKWNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-36-23-15-20(16-24(37-2)28(23)38-3)29(35)33-31-27(30-32-22-11-7-8-12-25(22)39-30)21-13-14-34(18-26(21)40-31)17-19-9-5-4-6-10-19/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,33,35).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 571.72 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5073316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).