[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C28H25NOS — CID 118219448

IUPAC[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCc1ccc(SC[C@@H]2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H25NOS/c1-20-13-15-25(16-14-20)31-19-24-17-22-8-2-3-9-23(22)18-29(24)28(30)27-12-6-10-21-7-4-5-11-26(21)27/h2-16,24H,17-19H2,1H3/t24-/m0/s1
InChIKeyDCVVRKRTQCZCFD-DEOSSOPVSA-N
MW423.58 g/mol
LogP6.51
Rot. Bonds4

About [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 118219448) has the molecular formula C28H25NOS and a molecular weight of 423.58 g/mol. Its IUPAC name is [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID118219448
Molecular FormulaC28H25NOS
Molecular Weight423.58 g/mol
Exact Mass423.17
IUPAC Name[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCc1ccc(SC[C@@H]2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H25NOS/c1-20-13-15-25(16-14-20)31-19-24-17-22-8-2-3-9-23(22)18-29(24)28(30)27-12-6-10-21-7-4-5-11-26(21)27/h2-16,24H,17-19H2,1H3/t24-/m0/s1
InChIKeyDCVVRKRTQCZCFD-DEOSSOPVSA-N
XLogP6.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 118219448) is [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is Cc1ccc(SC[C@@H]2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is DCVVRKRTQCZCFD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25NOS/c1-20-13-15-25(16-14-20)31-19-24-17-22-8-2-3-9-23(22)18-29(24)28(30)27-12-6-10-21-7-4-5-11-26(21)27/h2-16,24H,17-19H2,1H3/t24-/m0/s1.
What are the key properties of [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 423.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 118219448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).