4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid

C19H23NO4S — CID 124564392

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

4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid (PubChem CID 124564392) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
• PubChem CID: 124564392
• Molecular Formula: C19H23NO4S
• Molecular Weight: 361.46 g/mol
• Exact Mass: 361.13
• IUPAC Name: 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CCCC(=O)O)CC2
• InChI: InChI=1S/C19H23NO4S/c1-23-15-11-13-7-9-20(8-3-6-18(21)22)19(17-5-4-10-25-17)14(13)12-16(15)24-2/h4-5,10-12,19H,3,6-9H2,1-2H3,(H,21,22)/t19-/m0/s1
• InChIKey: QNAPRRJSZPDWQH-IBGZPJMESA-N
• XLogP: 3.58
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid (CID 124564392) is 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid.

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

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

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

The InChIKey is QNAPRRJSZPDWQH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-15-11-13-7-9-20(8-3-6-18(21)22)19(17-5-4-10-25-17)14(13)12-16(15)24-2/h4-5,10-12,19H,3,6-9H2,1-2H3,(H,21,22)/t19-/m0/s1.

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

4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid is sourced from PubChem (CID 124564392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).