(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one

C23H24N2O4S — CID 95771195

About (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one

(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one (PubChem CID 95771195) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one
• PubChem CID: 95771195
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@H](C)Oc1cccnc1)CC2
• InChI: InChI=1S/C23H24N2O4S/c1-15(29-17-6-4-9-24-14-17)23(26)25-10-8-16-12-19(27-2)20(28-3)13-18(16)22(25)21-7-5-11-30-21/h4-7,9,11-15,22H,8,10H2,1-3H3/t15-,22-/m0/s1
• InChIKey: KZLHSGRNOIHKMX-NYHFZMIOSA-N
• XLogP: 4.10
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one?

The IUPAC name of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one (CID 95771195) is (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one.

What is the SMILES notation for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one?

The canonical SMILES for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@H](C)Oc1cccnc1)CC2.

What is the InChIKey of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one?

The InChIKey is KZLHSGRNOIHKMX-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15(29-17-6-4-9-24-14-17)23(26)25-10-8-16-12-19(27-2)20(28-3)13-18(16)22(25)21-7-5-11-30-21/h4-7,9,11-15,22H,8,10H2,1-3H3/t15-,22-/m0/s1.

What are the key properties of (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one?

(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one has a molecular weight of 424.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one is sourced from PubChem (CID 95771195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).