ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide

C24H30N2O2S — CID 169183043

IUPACethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide
SMILESC=C/C=C(\C=C)C(=O)NCC.CC.O=CNc1ccccc1Sc1ccccc1
InChIInChI=1S/C13H11NOS.C9H13NO.C2H6/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11;1-4-7-8(5-2)9(11)10-6-3;1-2/h1-10H,(H,14,15);4-5,7H,1-2,6H2,3H3,(H,10,11);1-2H3/b;8-7+;
InChIKeyBIASSEUEOOHZIF-BVUSFOFSSA-N
MW410.58 g/mol
LogP5.85
Rot. Bonds8

About ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide

ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide (PubChem CID 169183043) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide
PubChem CID169183043
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Nameethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide
SMILESC=C/C=C(\C=C)C(=O)NCC.CC.O=CNc1ccccc1Sc1ccccc1
InChIInChI=1S/C13H11NOS.C9H13NO.C2H6/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11;1-4-7-8(5-2)9(11)10-6-3;1-2/h1-10H,(H,14,15);4-5,7H,1-2,6H2,3H3,(H,10,11);1-2H3/b;8-7+;
InChIKeyBIASSEUEOOHZIF-BVUSFOFSSA-N
XLogP5.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide?
The IUPAC name of ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide (CID 169183043) is ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide.
What is the SMILES notation for ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide?
The canonical SMILES for ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide is C=C/C=C(\C=C)C(=O)NCC.CC.O=CNc1ccccc1Sc1ccccc1.
What is the InChIKey of ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide?
The InChIKey is BIASSEUEOOHZIF-BVUSFOFSSA-N. The full InChI is InChI=1S/C13H11NOS.C9H13NO.C2H6/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11;1-4-7-8(5-2)9(11)10-6-3;1-2/h1-10H,(H,14,15);4-5,7H,1-2,6H2,3H3,(H,10,11);1-2H3/b;8-7+;.
What are the key properties of ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide?
ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide has a molecular weight of 410.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-N-ethylpenta-2,4-dienamide;N-(2-phenylsulfanylphenyl)formamide is sourced from PubChem (CID 169183043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).