5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid

C21H20N2O4S — CID 71736103

IUPAC5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C21H20N2O4S/c24-18(25)8-4-5-11-22-21(27)19-20(26)17-10-9-16(12-14(17)13-23-19)28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,26H,4-5,8,11H2,(H,22,27)(H,24,25)
InChIKeyFEHZWPNAZATNFN-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.08
Rot. Bonds8

About 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid

5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid (PubChem CID 71736103) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid
PubChem CID71736103
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O
InChIInChI=1S/C21H20N2O4S/c24-18(25)8-4-5-11-22-21(27)19-20(26)17-10-9-16(12-14(17)13-23-19)28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,26H,4-5,8,11H2,(H,22,27)(H,24,25)
InChIKeyFEHZWPNAZATNFN-UHFFFAOYSA-N
XLogP4.08
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.08
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 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid (CID 71736103) is 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O.
What is the InChIKey of 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid?
The InChIKey is FEHZWPNAZATNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-18(25)8-4-5-11-22-21(27)19-20(26)17-10-9-16(12-14(17)13-23-19)28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,26H,4-5,8,11H2,(H,22,27)(H,24,25).
What are the key properties of 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid?
5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 71736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).