(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol

C20H22N2O4S — CID 51936980

About (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol

(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 51936980) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

• Compound Name: (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• PubChem CID: 51936980
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• SMILES: COc1ccc(OC)c2c1CN(Cc1nc(-c3cccs3)oc1C)C[C@H]2O
• InChI: InChI=1S/C20H22N2O4S/c1-12-14(21-20(26-12)18-5-4-8-27-18)10-22-9-13-16(24-2)6-7-17(25-3)19(13)15(23)11-22/h4-8,15,23H,9-11H2,1-3H3/t15-/m1/s1
• InChIKey: RIEJPQVQVAUGRL-OAHLLOKOSA-N
• XLogP: 3.78
• TPSA: 67.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The IUPAC name of (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 51936980) is (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

What is the SMILES notation for (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The canonical SMILES for (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1nc(-c3cccs3)oc1C)C[C@H]2O.

What is the InChIKey of (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The InChIKey is RIEJPQVQVAUGRL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-14(21-20(26-12)18-5-4-8-27-18)10-22-9-13-16(24-2)6-7-17(25-3)19(13)15(23)11-22/h4-8,15,23H,9-11H2,1-3H3/t15-/m1/s1.

What are the key properties of (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 386.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 51936980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).