2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid

C19H16N2O5S — CID 66712820

IUPAC2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Sc2nc(C(=O)NCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5S/c1-26-11-6-8-12(9-7-11)27-19-14-5-3-2-4-13(14)17(24)16(21-19)18(25)20-10-15(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyCJIRQPZMIFUFHW-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.91
Rot. Bonds6

About 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 66712820) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID66712820
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Sc2nc(C(=O)NCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5S/c1-26-11-6-8-12(9-7-11)27-19-14-5-3-2-4-13(14)17(24)16(21-19)18(25)20-10-15(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyCJIRQPZMIFUFHW-UHFFFAOYSA-N
XLogP2.91
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid (CID 66712820) is 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid is COc1ccc(Sc2nc(C(=O)NCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is CJIRQPZMIFUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-26-11-6-8-12(9-7-11)27-19-14-5-3-2-4-13(14)17(24)16(21-19)18(25)20-10-15(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 384.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 66712820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).