(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C20H19Cl2NO2S — CID 11795712

IUPAC(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCC1CCCO1
InChIInChI=1S/C20H19Cl2NO2S/c21-15-8-9-19(17(22)12-15)26-18-6-2-1-4-14(18)7-10-20(24)23-13-16-5-3-11-25-16/h1-2,4,6-10,12,16H,3,5,11,13H2,(H,23,24)/b10-7+
InChIKeyLVTRCHFXBKRWTG-JXMROGBWSA-N
MW408.35 g/mol
LogP5.45
Rot. Bonds6

About (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 11795712) has the molecular formula C20H19Cl2NO2S and a molecular weight of 408.35 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID11795712
Molecular FormulaC20H19Cl2NO2S
Molecular Weight408.35 g/mol
Exact Mass407.05
IUPAC Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCC1CCCO1
InChIInChI=1S/C20H19Cl2NO2S/c21-15-8-9-19(17(22)12-15)26-18-6-2-1-4-14(18)7-10-20(24)23-13-16-5-3-11-25-16/h1-2,4,6-10,12,16H,3,5,11,13H2,(H,23,24)/b10-7+
InChIKeyLVTRCHFXBKRWTG-JXMROGBWSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 11795712) is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCC1CCCO1.
What is the InChIKey of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is LVTRCHFXBKRWTG-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19Cl2NO2S/c21-15-8-9-19(17(22)12-15)26-18-6-2-1-4-14(18)7-10-20(24)23-13-16-5-3-11-25-16/h1-2,4,6-10,12,16H,3,5,11,13H2,(H,23,24)/b10-7+.
What are the key properties of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 408.35 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 11795712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).