3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid

C45H38N4O7S2 — CID 158911554

IUPAC3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(C(=O)O)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2Sc2ccc3cccnc3c2)c1O
InChIInChI=1S/C23H18N2O3S.C22H20N2O4S/c26-22-18(23(27)28)7-3-8-19(22)25-14-16-5-1-2-9-21(16)29-17-11-10-15-6-4-12-24-20(15)13-17;1-14(25)24-16-9-11-17(12-10-16)29-20-8-3-2-5-15(20)13-23-19-7-4-6-18(21(19)26)22(27)28/h1-13,25-26H,14H2,(H,27,28);2-12,23,26H,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyJGSFJYSOBDOJFX-UHFFFAOYSA-N
MW810.95 g/mol
LogP10.21
Rot. Bonds13

About 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid

3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid (PubChem CID 158911554) has the molecular formula C45H38N4O7S2 and a molecular weight of 810.95 g/mol. Its IUPAC name is 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
PubChem CID158911554
Molecular FormulaC45H38N4O7S2
Molecular Weight810.95 g/mol
Exact Mass810.22
IUPAC Name3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(C(=O)O)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2Sc2ccc3cccnc3c2)c1O
InChIInChI=1S/C23H18N2O3S.C22H20N2O4S/c26-22-18(23(27)28)7-3-8-19(22)25-14-16-5-1-2-9-21(16)29-17-11-10-15-6-4-12-24-20(15)13-17;1-14(25)24-16-9-11-17(12-10-16)29-20-8-3-2-5-15(20)13-23-19-7-4-6-18(21(19)26)22(27)28/h1-13,25-26H,14H2,(H,27,28);2-12,23,26H,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyJGSFJYSOBDOJFX-UHFFFAOYSA-N
XLogP10.21
TPSA181.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 510.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde
CID 87960442
N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69011245
2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol
CID 69010828
N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69013689
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
CID 160727249
3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
CID 159306966
2-(quinolin-6-ylmethylamino)benzoic acid
CID 63969915
2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69009203
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 160792735
2-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]benzoic acid
CID 103243931
1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
CID 173221471

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid (CID 158911554) is 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid is CC(=O)Nc1ccc(Sc2ccccc2CNc2cccc(C(=O)O)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2Sc2ccc3cccnc3c2)c1O.
What is the InChIKey of 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid?
The InChIKey is JGSFJYSOBDOJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S.C22H20N2O4S/c26-22-18(23(27)28)7-3-8-19(22)25-14-16-5-1-2-9-21(16)29-17-11-10-15-6-4-12-24-20(15)13-17;1-14(25)24-16-9-11-17(12-10-16)29-20-8-3-2-5-15(20)13-23-19-7-4-6-18(21(19)26)22(27)28/h1-13,25-26H,14H2,(H,27,28);2-12,23,26H,13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid?
3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid has a molecular weight of 810.95 g/mol, XLogP of 10.21, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 158911554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).