5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H22F2N2O2S — CID 71859200

IUPAC5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(O)CSCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C16H22F2N2O2S/c1-16(2,22)10-23-8-6-19-15(21)20-7-5-11-12(9-20)14(18)4-3-13(11)17/h3-4,22H,5-10H2,1-2H3,(H,19,21)
InChIKeyOHTNQRNNSGVKEA-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.54
Rot. Bonds5

About 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71859200) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71859200
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(O)CSCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C16H22F2N2O2S/c1-16(2,22)10-23-8-6-19-15(21)20-7-5-11-12(9-20)14(18)4-3-13(11)17/h3-4,22H,5-10H2,1-2H3,(H,19,21)
InChIKeyOHTNQRNNSGVKEA-UHFFFAOYSA-N
XLogP2.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71859200) is 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(O)CSCCNC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OHTNQRNNSGVKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-16(2,22)10-23-8-6-19-15(21)20-7-5-11-12(9-20)14(18)4-3-13(11)17/h3-4,22H,5-10H2,1-2H3,(H,19,21).
What are the key properties of 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71859200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).