2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

C36H35N3O6S — CID 161478281

IUPAC2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NC[C@H](O)COc1ccccc1-c1cccs1.O=C(O)c1ccccc1O
InChIInChI=1S/C29H29N3O3S.C7H6O3/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;8-6-4-2-1-3-5(6)7(9)10/h3-16,23,32-33H,17,19-20H2,1-2H3;1-4,8H,(H,9,10)/t23-;/m0./s1
InChIKeyWDZVNDUNWIGFNX-BQAIUKQQSA-N
MW637.76 g/mol
LogP6.92
Rot. Bonds12

About 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 161478281) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
PubChem CID161478281
Molecular FormulaC36H35N3O6S
Molecular Weight637.76 g/mol
Exact Mass637.22
IUPAC Name2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NC[C@H](O)COc1ccccc1-c1cccs1.O=C(O)c1ccccc1O
InChIInChI=1S/C29H29N3O3S.C7H6O3/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;8-6-4-2-1-3-5(6)7(9)10/h3-16,23,32-33H,17,19-20H2,1-2H3;1-4,8H,(H,9,10)/t23-;/m0./s1
InChIKeyWDZVNDUNWIGFNX-BQAIUKQQSA-N
XLogP6.92
TPSA144.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 59105393
(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 70587092
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
2-cyclopropyl-N-ethyl-3-(2-thiophen-2-ylphenoxy)propan-1-amine;ethane;2-(4-propylphenoxy)pyridine-3-carbonitrile
CID 142187443
2-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
CID 70141843
ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
CID 20750139
2-[2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)amino]propoxy]pyridine-3-carbonitrile
CID 13030669
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
4-[4-cyano-3-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
2-[3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]imidazo[1,2-a]pyridin-8-yl]oxyacetamide
CID 10174388
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 154094807

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile (CID 161478281) is 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile is CC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NC[C@H](O)COc1ccccc1-c1cccs1.O=C(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is WDZVNDUNWIGFNX-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H29N3O3S.C7H6O3/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;8-6-4-2-1-3-5(6)7(9)10/h3-16,23,32-33H,17,19-20H2,1-2H3;1-4,8H,(H,9,10)/t23-;/m0./s1.
What are the key properties of 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 637.76 g/mol, XLogP of 6.92, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 161478281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).