[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone

C₂₁H₁₉NO₃S — CID 96579016

About [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone

[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 96579016) has the molecular formula C₂₁H₁₉NO₃S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
• PubChem CID: 96579016
• Molecular Formula: C₂₁H₁₉NO₃S
• Molecular Weight: 365.45 g/mol
• Exact Mass: 365.11
• IUPAC Name: [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
• SMILES: O=C(c1ccc(CSc2ccccc2)o1)N1Cc2ccccc2[C@@H](O)C1
• InChI: InChI=1S/C21H19NO3S/c23-19-13-22(12-15-6-4-5-9-18(15)19)21(24)20-11-10-16(25-20)14-26-17-7-2-1-3-8-17/h1-11,19,23H,12-14H2/t19-/m0/s1
• InChIKey: FPVICLCMZARGIX-IBGZPJMESA-N
• XLogP: 4.26
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.45
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?

The IUPAC name of [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone (CID 96579016) is [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone.

What is the SMILES notation for [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?

The canonical SMILES for [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ccccc2)o1)N1Cc2ccccc2[C@@H](O)C1.

What is the InChIKey of [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?

The InChIKey is FPVICLCMZARGIX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO3S/c23-19-13-22(12-15-6-4-5-9-18(15)19)21(24)20-11-10-16(25-20)14-26-17-7-2-1-3-8-17/h1-11,19,23H,12-14H2/t19-/m0/s1.

What are the key properties of [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone?

[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 365.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 96579016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 96579016 — identifiers, structure, computed properties (public domain)

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