N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C28H33N3O2S — CID 151898253

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 151898253) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 151898253
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• SMILES: CC(c1ccccc1)N1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
• InChI: InChI=1S/C28H33N3O2S/c1-20(21-7-3-2-4-8-21)31-14-12-26-24(18-31)15-27(34-26)28(33)29-16-25(32)19-30-13-11-22-9-5-6-10-23(22)17-30/h2-10,15,20,25,32H,11-14,16-19H2,1H3,(H,29,33)
• InChIKey: SSFAJXRFMUPXKH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 151898253) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CC(c1ccccc1)N1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is SSFAJXRFMUPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-20(21-7-3-2-4-8-21)31-14-12-26-24(18-31)15-27(34-26)28(33)29-16-25(32)19-30-13-11-22-9-5-6-10-23(22)17-30/h2-10,15,20,25,32H,11-14,16-19H2,1H3,(H,29,33).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 151898253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).