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

C30H28ClN3O2S2 — CID 121023686

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride (PubChem CID 121023686) has the molecular formula C30H28ClN3O2S2 and a molecular weight of 562.16 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]-2-(2-methylphenoxy)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride
• PubChem CID: 121023686
• Molecular Formula: C30H28ClN3O2S2
• Molecular Weight: 562.16 g/mol
• Exact Mass: 561.13
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride
• SMILES: Cc1ccccc1OCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C30H27N3O2S2.ClH/c1-20-9-5-7-13-24(20)35-19-27(34)32-30-28(29-31-23-12-6-8-14-25(23)36-29)22-15-16-33(18-26(22)37-30)17-21-10-3-2-4-11-21;/h2-14H,15-19H2,1H3,(H,32,34);1H
• InChIKey: NYYIRQFWVGUYGQ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.16
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2-(2-methylphenoxy)acetamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride (CID 121023686) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride.

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]-2-(2-methylphenoxy)acetamide;hydrochloride?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride is Cc1ccccc1OCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.Cl.

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]-2-(2-methylphenoxy)acetamide;hydrochloride?

The InChIKey is NYYIRQFWVGUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S2.ClH/c1-20-9-5-7-13-24(20)35-19-27(34)32-30-28(29-31-23-12-6-8-14-25(23)36-29)22-15-16-33(18-26(22)37-30)17-21-10-3-2-4-11-21;/h2-14H,15-19H2,1H3,(H,32,34);1H.

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]-2-(2-methylphenoxy)acetamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(2-methylphenoxy)acetamide;hydrochloride has a molecular weight of 562.16 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(2-methylphenoxy)acetamide;hydrochloride is sourced from PubChem (CID 121023686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).