4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid

C20H18N2O4S — CID 71735943

IUPAC4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18N2O4S/c23-17(24)7-4-10-21-20(26)18-19(25)16-9-8-15(11-13(16)12-22-18)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,25H,4,7,10H2,(H,21,26)(H,23,24)
InChIKeyGMCNRZVDZINNGA-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.69
Rot. Bonds7

About 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid

4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid (PubChem CID 71735943) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid
PubChem CID71735943
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18N2O4S/c23-17(24)7-4-10-21-20(26)18-19(25)16-9-8-15(11-13(16)12-22-18)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,25H,4,7,10H2,(H,21,26)(H,23,24)
InChIKeyGMCNRZVDZINNGA-UHFFFAOYSA-N
XLogP3.69
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid (CID 71735943) is 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O.
What is the InChIKey of 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid?
The InChIKey is GMCNRZVDZINNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-17(24)7-4-10-21-20(26)18-19(25)16-9-8-15(11-13(16)12-22-18)27-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,25H,4,7,10H2,(H,21,26)(H,23,24).
What are the key properties of 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid?
4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid has a molecular weight of 382.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 71735943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).