2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid

C36H27ClN4O8S2 — CID 69176268

IUPAC2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Sc2ccc(Cl)cc2)c2ccccc2c1O.O=C(O)CNC(=O)c1nc(Sc2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H13ClN2O4S.C18H14N2O4S/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23;21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)25-11-6-2-1-3-7-11/h1-8,24H,9H2,(H,20,25)(H,22,23);1-9,23H,10H2,(H,19,24)(H,21,22)
InChIKeyZHAQCVBTLYACRI-UHFFFAOYSA-N
MW743.22 g/mol
LogP6.47
Rot. Bonds10

About 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid

2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 69176268) has the molecular formula C36H27ClN4O8S2 and a molecular weight of 743.22 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID69176268
Molecular FormulaC36H27ClN4O8S2
Molecular Weight743.22 g/mol
Exact Mass742.10
IUPAC Name2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Sc2ccc(Cl)cc2)c2ccccc2c1O.O=C(O)CNC(=O)c1nc(Sc2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H13ClN2O4S.C18H14N2O4S/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23;21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)25-11-6-2-1-3-7-11/h1-8,24H,9H2,(H,20,25)(H,22,23);1-9,23H,10H2,(H,19,24)(H,21,22)
InChIKeyZHAQCVBTLYACRI-UHFFFAOYSA-N
XLogP6.47
TPSA199.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.22
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 66712820
2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
CID 11772647
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[1-(4-methylphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 67954052
2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11245663
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[[2-(4-chlorophenyl)-5-hydroxy-8-methyl-1,7-naphthyridine-6-carbonyl]amino]acetic acid
CID 137317616
4-(4-chlorophenyl)sulfanyl-2-methylsulfanylquinazoline
CID 1479841
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[4-(hydroxymethyl)-7-phenylsulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 68837426
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid (CID 69176268) is 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Sc2ccc(Cl)cc2)c2ccccc2c1O.O=C(O)CNC(=O)c1nc(Sc2ccccc2)c2ccccc2c1O.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is ZHAQCVBTLYACRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S.C18H14N2O4S/c19-10-5-7-11(8-6-10)26-18-13-4-2-1-3-12(13)16(24)15(21-18)17(25)20-9-14(22)23;21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)25-11-6-2-1-3-7-11/h1-8,24H,9H2,(H,20,25)(H,22,23);1-9,23H,10H2,(H,19,24)(H,21,22).
What are the key properties of 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 743.22 g/mol, XLogP of 6.47, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 69176268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).