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

C28H24ClN3OS2 — CID 44973638

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide;hydrochloride (PubChem CID 44973638) has the molecular formula C28H24ClN3OS2 and a molecular weight of 518.11 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]benzamide;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]benzamide;hydrochloride
• PubChem CID: 44973638
• Molecular Formula: C28H24ClN3OS2
• Molecular Weight: 518.11 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide;hydrochloride
• SMILES: Cl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccccc1
• InChI: InChI=1S/C28H23N3OS2.ClH/c32-26(20-11-5-2-6-12-20)30-28-25(27-29-22-13-7-8-14-23(22)33-27)21-15-16-31(18-24(21)34-28)17-19-9-3-1-4-10-19;/h1-14H,15-18H2,(H,30,32);1H
• InChIKey: PPRFZFFVODXJBC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.11
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]benzamide;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]benzamide;hydrochloride (CID 44973638) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide;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]benzamide;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]benzamide;hydrochloride is Cl.O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1ccccc1.

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]benzamide;hydrochloride?

The InChIKey is PPRFZFFVODXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS2.ClH/c32-26(20-11-5-2-6-12-20)30-28-25(27-29-22-13-7-8-14-23(22)33-27)21-15-16-31(18-24(21)34-28)17-19-9-3-1-4-10-19;/h1-14H,15-18H2,(H,30,32);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]benzamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide;hydrochloride has a molecular weight of 518.11 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzamide;hydrochloride is sourced from PubChem (CID 44973638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).