ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate

C31H38N2O3S — CID 140500692

IUPACethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCNC(=O)N(CCc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C31H38N2O3S/c1-3-5-6-10-21-32-31(35)33(22-20-25-12-8-7-9-13-25)27-14-11-15-29(24-27)37-28-18-16-26(17-19-28)23-30(34)36-4-2/h7-9,11-19,24H,3-6,10,20-23H2,1-2H3,(H,32,35)
InChIKeyMSXANLCNTVPICO-UHFFFAOYSA-N
MW518.72 g/mol
LogP7.28
Rot. Bonds14

About ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500692) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID140500692
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC Nameethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCNC(=O)N(CCc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C31H38N2O3S/c1-3-5-6-10-21-32-31(35)33(22-20-25-12-8-7-9-13-25)27-14-11-15-29(24-27)37-28-18-16-26(17-19-28)23-30(34)36-4-2/h7-9,11-19,24H,3-6,10,20-23H2,1-2H3,(H,32,35)
InChIKeyMSXANLCNTVPICO-UHFFFAOYSA-N
XLogP7.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate (CID 140500692) is ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate is CCCCCCNC(=O)N(CCc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1.
What is the InChIKey of ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is MSXANLCNTVPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-3-5-6-10-21-32-31(35)33(22-20-25-12-8-7-9-13-25)27-14-11-15-29(24-27)37-28-18-16-26(17-19-28)23-30(34)36-4-2/h7-9,11-19,24H,3-6,10,20-23H2,1-2H3,(H,32,35).
What are the key properties of ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 518.72 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).