3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide

C23H28N2O4S — CID 54498310

IUPAC3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCCSc1cc(C=CC(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-16-30-22-17-19(8-12-21(22)29-2)9-13-23(26)24-15-14-18-6-10-20(11-7-18)25(27)28/h6-13,17H,3-5,14-16H2,1-2H3,(H,24,26)
InChIKeyYARBRMWLUGVFDU-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.26
Rot. Bonds12

About 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide

3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 54498310) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
PubChem CID54498310
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCCSc1cc(C=CC(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-16-30-22-17-19(8-12-21(22)29-2)9-13-23(26)24-15-14-18-6-10-20(11-7-18)25(27)28/h6-13,17H,3-5,14-16H2,1-2H3,(H,24,26)
InChIKeyYARBRMWLUGVFDU-UHFFFAOYSA-N
XLogP5.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide (CID 54498310) is 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide is CCCCCSc1cc(C=CC(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The InChIKey is YARBRMWLUGVFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-4-5-16-30-22-17-19(8-12-21(22)29-2)9-13-23(26)24-15-14-18-6-10-20(11-7-18)25(27)28/h6-13,17H,3-5,14-16H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 428.55 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 54498310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).