methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate

C31H42N2O4S — CID 70413188

IUPACmethyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate
SMILESCCCCCCCCCc1ccc(C(Sc2cccc(NC(=O)CC#N)c2)C(O)CCCC(=O)OC)cc1
InChIInChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-12-24-17-19-25(20-18-24)31(28(34)15-11-16-30(36)37-2)38-27-14-10-13-26(23-27)33-29(35)21-22-32/h10,13-14,17-20,23,28,31,34H,3-9,11-12,15-16,21H2,1-2H3,(H,33,35)
InChIKeyUXXPZDSBFLKGRL-UHFFFAOYSA-N
MW538.75 g/mol
LogP7.37
Rot. Bonds18

About methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate

methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate (PubChem CID 70413188) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate
PubChem CID70413188
Molecular FormulaC31H42N2O4S
Molecular Weight538.75 g/mol
Exact Mass538.29
IUPAC Namemethyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate
SMILESCCCCCCCCCc1ccc(C(Sc2cccc(NC(=O)CC#N)c2)C(O)CCCC(=O)OC)cc1
InChIInChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-12-24-17-19-25(20-18-24)31(28(34)15-11-16-30(36)37-2)38-27-14-10-13-26(23-27)33-29(35)21-22-32/h10,13-14,17-20,23,28,31,34H,3-9,11-12,15-16,21H2,1-2H3,(H,33,35)
InChIKeyUXXPZDSBFLKGRL-UHFFFAOYSA-N
XLogP7.37
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate with MolForge

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Related Compounds

disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
CID 173412045
disodium;6-[3-[carboxymethyl(formyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
CID 173412152
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
methyl 4-(4-hexylanilino)butanoate
CID 142177665
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
N-(3-cyanophenyl)octanamide
CID 4958584
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
N-(3-hydroxyphenyl)-4-(4-methoxyphenyl)butanamide
CID 122135780
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate?
The IUPAC name of methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate (CID 70413188) is methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate.
What is the SMILES notation for methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate?
The canonical SMILES for methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate is CCCCCCCCCc1ccc(C(Sc2cccc(NC(=O)CC#N)c2)C(O)CCCC(=O)OC)cc1.
What is the InChIKey of methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate?
The InChIKey is UXXPZDSBFLKGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-12-24-17-19-25(20-18-24)31(28(34)15-11-16-30(36)37-2)38-27-14-10-13-26(23-27)33-29(35)21-22-32/h10,13-14,17-20,23,28,31,34H,3-9,11-12,15-16,21H2,1-2H3,(H,33,35).
What are the key properties of methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate?
methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate has a molecular weight of 538.75 g/mol, XLogP of 7.37, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate is sourced from PubChem (CID 70413188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).