2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

C18H20N2O4S — CID 11175836

IUPAC2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(SC3CCCCC3)ccc2c1O
InChIInChI=1S/C18H20N2O4S/c21-15(22)10-20-18(24)16-17(23)14-7-6-13(8-11(14)9-19-16)25-12-4-2-1-3-5-12/h6-9,12,23H,1-5,10H2,(H,20,24)(H,21,22)
InChIKeyVNGQMWVRAYOOMB-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.18
Rot. Bonds5

About 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 11175836) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID11175836
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(SC3CCCCC3)ccc2c1O
InChIInChI=1S/C18H20N2O4S/c21-15(22)10-20-18(24)16-17(23)14-7-6-13(8-11(14)9-19-16)25-12-4-2-1-3-5-12/h6-9,12,23H,1-5,10H2,(H,20,24)(H,21,22)
InChIKeyVNGQMWVRAYOOMB-UHFFFAOYSA-N
XLogP3.18
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid (CID 11175836) is 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(SC3CCCCC3)ccc2c1O.
What is the InChIKey of 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is VNGQMWVRAYOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-15(22)10-20-18(24)16-17(23)14-7-6-13(8-11(14)9-19-16)25-12-4-2-1-3-5-12/h6-9,12,23H,1-5,10H2,(H,20,24)(H,21,22).
What are the key properties of 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 360.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 11175836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).