N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C17H17ClFNO2S — CID 165025075

IUPACN-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CC(C)(C)C(=O)Nc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C17H17ClFNO2S/c1-10-4-7-15(23-10)14(21)9-17(2,3)16(22)20-11-5-6-12(18)13(19)8-11/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyLTHJEQMAFJPQEE-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.09
Rot. Bonds5

About N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 165025075) has the molecular formula C17H17ClFNO2S and a molecular weight of 353.85 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID165025075
Molecular FormulaC17H17ClFNO2S
Molecular Weight353.85 g/mol
Exact Mass353.07
IUPAC NameN-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CC(C)(C)C(=O)Nc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C17H17ClFNO2S/c1-10-4-7-15(23-10)14(21)9-17(2,3)16(22)20-11-5-6-12(18)13(19)8-11/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyLTHJEQMAFJPQEE-UHFFFAOYSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 165025075) is N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CC(C)(C)C(=O)Nc2ccc(Cl)c(F)c2)s1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is LTHJEQMAFJPQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2S/c1-10-4-7-15(23-10)14(21)9-17(2,3)16(22)20-11-5-6-12(18)13(19)8-11/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 353.85 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-2,2-dimethyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 165025075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).