N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide

C35H35NO3S — CID 139602184

IUPACN-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2ccccc2OCCSc2ccccc2)c1
InChIInChI=1S/C35H35NO3S/c1-3-27-14-11-15-28(4-2)35(27)36-34(38)25-26-12-10-16-30(24-26)32(37)21-20-29-13-8-9-19-33(29)39-22-23-40-31-17-6-5-7-18-31/h5-21,24H,3-4,22-23,25H2,1-2H3,(H,36,38)
InChIKeyMTHQIRLKDBHAPE-UHFFFAOYSA-N
MW549.74 g/mol
LogP8.06
Rot. Bonds13

About N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide

N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 139602184) has the molecular formula C35H35NO3S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
PubChem CID139602184
Molecular FormulaC35H35NO3S
Molecular Weight549.74 g/mol
Exact Mass549.23
IUPAC NameN-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2ccccc2OCCSc2ccccc2)c1
InChIInChI=1S/C35H35NO3S/c1-3-27-14-11-15-28(4-2)35(27)36-34(38)25-26-12-10-16-30(24-26)32(37)21-20-29-13-8-9-19-33(29)39-22-23-40-31-17-6-5-7-18-31/h5-21,24H,3-4,22-23,25H2,1-2H3,(H,36,38)
InChIKeyMTHQIRLKDBHAPE-UHFFFAOYSA-N
XLogP8.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide (CID 139602184) is N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide is CCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2ccccc2OCCSc2ccccc2)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide?
The InChIKey is MTHQIRLKDBHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3S/c1-3-27-14-11-15-28(4-2)35(27)36-34(38)25-26-12-10-16-30(24-26)32(37)21-20-29-13-8-9-19-33(29)39-22-23-40-31-17-6-5-7-18-31/h5-21,24H,3-4,22-23,25H2,1-2H3,(H,36,38).
What are the key properties of N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide?
N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 549.74 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[3-[3-[2-(2-phenylsulfanylethoxy)phenyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 139602184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).