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

C21H19NO3S — CID 96579016

IUPAC[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)o1)N1Cc2ccccc2[C@@H](O)C1
InChIInChI=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
InChIKeyFPVICLCMZARGIX-IBGZPJMESA-N
MW365.45 g/mol
LogP4.26
Rot. Bonds4

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 CID96579016
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)o1)N1Cc2ccccc2[C@@H](O)C1
InChIInChI=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
InChIKeyFPVICLCMZARGIX-IBGZPJMESA-N
XLogP4.26
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).