N-isoquinolin-8-yl-2-phenylsulfanylbutanamide

C19H18N2OS — CID 166234096

IUPACN-isoquinolin-8-yl-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1cccc2ccncc12
InChIInChI=1S/C19H18N2OS/c1-2-18(23-15-8-4-3-5-9-15)19(22)21-17-10-6-7-14-11-12-20-13-16(14)17/h3-13,18H,2H2,1H3,(H,21,22)
InChIKeyFVFDWHZCUIMNCZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.74
Rot. Bonds5

About N-isoquinolin-8-yl-2-phenylsulfanylbutanamide

N-isoquinolin-8-yl-2-phenylsulfanylbutanamide (PubChem CID 166234096) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is N-isoquinolin-8-yl-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-isoquinolin-8-yl-2-phenylsulfanylbutanamide
PubChem CID166234096
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC NameN-isoquinolin-8-yl-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1cccc2ccncc12
InChIInChI=1S/C19H18N2OS/c1-2-18(23-15-8-4-3-5-9-15)19(22)21-17-10-6-7-14-11-12-20-13-16(14)17/h3-13,18H,2H2,1H3,(H,21,22)
InChIKeyFVFDWHZCUIMNCZ-UHFFFAOYSA-N
XLogP4.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
isoquinolin-8-ylurea
CID 67363282
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
N-(5-methyl-2-pyridinyl)-2-phenylsulfanylbutanamide
CID 23801442
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
CID 11779892
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
N-(2-ethylphenyl)-2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)butanamide
CID 6625456
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403
N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
CID 126839834

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-8-yl-2-phenylsulfanylbutanamide?
The IUPAC name of N-isoquinolin-8-yl-2-phenylsulfanylbutanamide (CID 166234096) is N-isoquinolin-8-yl-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-isoquinolin-8-yl-2-phenylsulfanylbutanamide?
The canonical SMILES for N-isoquinolin-8-yl-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)Nc1cccc2ccncc12.
What is the InChIKey of N-isoquinolin-8-yl-2-phenylsulfanylbutanamide?
The InChIKey is FVFDWHZCUIMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-2-18(23-15-8-4-3-5-9-15)19(22)21-17-10-6-7-14-11-12-20-13-16(14)17/h3-13,18H,2H2,1H3,(H,21,22).
What are the key properties of N-isoquinolin-8-yl-2-phenylsulfanylbutanamide?
N-isoquinolin-8-yl-2-phenylsulfanylbutanamide has a molecular weight of 322.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-8-yl-2-phenylsulfanylbutanamide is sourced from PubChem (CID 166234096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).