2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid

C19H16N2O4S — CID 68837426

IUPAC2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1CO
InChIInChI=1S/C19H16N2O4S/c22-11-16-15-7-6-14(26-13-4-2-1-3-5-13)8-12(15)9-20-18(16)19(25)21-10-17(23)24/h1-9,22H,10-11H2,(H,21,25)(H,23,24)
InChIKeyFXHCDLTZNUNAGV-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.69
Rot. Bonds6

About 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid

2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68837426) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68837426
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1CO
InChIInChI=1S/C19H16N2O4S/c22-11-16-15-7-6-14(26-13-4-2-1-3-5-13)8-12(15)9-20-18(16)19(25)21-10-17(23)24/h1-9,22H,10-11H2,(H,21,25)(H,23,24)
InChIKeyFXHCDLTZNUNAGV-UHFFFAOYSA-N
XLogP2.69
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid (CID 68837426) is 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1CO.
What is the InChIKey of 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is FXHCDLTZNUNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-11-16-15-7-6-14(26-13-4-2-1-3-5-13)8-12(15)9-20-18(16)19(25)21-10-17(23)24/h1-9,22H,10-11H2,(H,21,25)(H,23,24).
What are the key properties of 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68837426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).