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

C19H16N2O3S — CID 67954052

IUPAC2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Sc2nc(C(=O)NCC(=O)O)cc3ccccc23)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-6-8-14(9-7-12)25-19-15-5-3-2-4-13(15)10-16(21-19)18(24)20-11-17(22)23/h2-10H,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyVBWMTBMOMAKXGH-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.51
Rot. Bonds5

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

2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 67954052) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID67954052
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Sc2nc(C(=O)NCC(=O)O)cc3ccccc23)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-6-8-14(9-7-12)25-19-15-5-3-2-4-13(15)10-16(21-19)18(24)20-11-17(22)23/h2-10H,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyVBWMTBMOMAKXGH-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid (CID 67954052) is 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid is Cc1ccc(Sc2nc(C(=O)NCC(=O)O)cc3ccccc23)cc1.
What is the InChIKey of 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is VBWMTBMOMAKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-6-8-14(9-7-12)25-19-15-5-3-2-4-13(15)10-16(21-19)18(24)20-11-17(22)23/h2-10H,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 352.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67954052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).