2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

C21H22FNO3S — CID 55918586

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C(C)=O)cc1F
InChIInChI=1S/C21H22FNO3S/c1-4-11-23(13-16-5-8-18(26-3)9-6-16)21(25)14-27-20-10-7-17(15(2)24)12-19(20)22/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyKJVBFYCQKRGHHQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.34
Rot. Bonds9

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 55918586) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
PubChem CID55918586
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C(C)=O)cc1F
InChIInChI=1S/C21H22FNO3S/c1-4-11-23(13-16-5-8-18(26-3)9-6-16)21(25)14-27-20-10-7-17(15(2)24)12-19(20)22/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyKJVBFYCQKRGHHQ-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (CID 55918586) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C(C)=O)cc1F.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is KJVBFYCQKRGHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-4-11-23(13-16-5-8-18(26-3)9-6-16)21(25)14-27-20-10-7-17(15(2)24)12-19(20)22/h4-10,12H,1,11,13-14H2,2-3H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 387.48 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55918586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).