3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide

C20H21ClFNOS — CID 68985276

IUPAC3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cc(C)c(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C20H21ClFNOS/c1-4-23(5-2)20(24)11-6-15-12-14(3)19(13-18(15)21)25-17-9-7-16(22)8-10-17/h6-13H,4-5H2,1-3H3
InChIKeyYDWJSUKFNPBBGH-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.82
Rot. Bonds6

About 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide

3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide (PubChem CID 68985276) has the molecular formula C20H21ClFNOS and a molecular weight of 377.91 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide
PubChem CID68985276
Molecular FormulaC20H21ClFNOS
Molecular Weight377.91 g/mol
Exact Mass377.10
IUPAC Name3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1cc(C)c(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C20H21ClFNOS/c1-4-23(5-2)20(24)11-6-15-12-14(3)19(13-18(15)21)25-17-9-7-16(22)8-10-17/h6-13H,4-5H2,1-3H3
InChIKeyYDWJSUKFNPBBGH-UHFFFAOYSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide?
The IUPAC name of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide (CID 68985276) is 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=Cc1cc(C)c(Sc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide?
The InChIKey is YDWJSUKFNPBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNOS/c1-4-23(5-2)20(24)11-6-15-12-14(3)19(13-18(15)21)25-17-9-7-16(22)8-10-17/h6-13H,4-5H2,1-3H3.
What are the key properties of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide?
3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide has a molecular weight of 377.91 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 68985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).