N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C17H18ClNO3S — CID 18116165

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClNO3S/c1-12-2-8-16(23-12)15(20)7-9-17(21)19-10-11-22-14-5-3-13(18)4-6-14/h2-6,8H,7,9-11H2,1H3,(H,19,21)
InChIKeyHSTKSOPBMOXXOU-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 18116165) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID18116165
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClNO3S/c1-12-2-8-16(23-12)15(20)7-9-17(21)19-10-11-22-14-5-3-13(18)4-6-14/h2-6,8H,7,9-11H2,1H3,(H,19,21)
InChIKeyHSTKSOPBMOXXOU-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134056623
4-chloro-N-[2-[[7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoyl]amino]ethyl]benzamide
CID 55631917
N-[2-(4-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18107464
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 55408934
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 9171522
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 24548368
4-(4-chlorophenoxy)-N-(3-propan-2-yloxypropyl)butanamide
CID 21367640
4-(4-chlorophenyl)-N-[3-(3-methylphenoxy)propyl]-4-oxobutanamide
CID 27039880

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 18116165) is N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCOc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is HSTKSOPBMOXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-12-2-8-16(23-12)15(20)7-9-17(21)19-10-11-22-14-5-3-13(18)4-6-14/h2-6,8H,7,9-11H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 351.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 18116165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).