[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C18H19NO4S — CID 47013909

IUPAC[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCC(=O)NC(C)c1ccc(C(=O)COC(=O)c2sccc2C)cc1
InChIInChI=1S/C18H19NO4S/c1-11-8-9-24-17(11)18(22)23-10-16(21)15-6-4-14(5-7-15)12(2)19-13(3)20/h4-9,12H,10H2,1-3H3,(H,19,20)
InChIKeyMQGUCUACVDLBEF-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.29
Rot. Bonds6

About [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 47013909) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID47013909
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCC(=O)NC(C)c1ccc(C(=O)COC(=O)c2sccc2C)cc1
InChIInChI=1S/C18H19NO4S/c1-11-8-9-24-17(11)18(22)23-10-16(21)15-6-4-14(5-7-15)12(2)19-13(3)20/h4-9,12H,10H2,1-3H3,(H,19,20)
InChIKeyMQGUCUACVDLBEF-UHFFFAOYSA-N
XLogP3.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9381401
[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 9008710
[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 9478773
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-(2-carbamoylphenoxy)acetate
CID 9473965
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008699
[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 9381311
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835054
4-[(1R)-1-acetamidoethyl]benzamide
CID 175730971
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
3-methyl-N-[1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 51146589
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477176

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 47013909) is [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate is CC(=O)NC(C)c1ccc(C(=O)COC(=O)c2sccc2C)cc1.
What is the InChIKey of [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is MQGUCUACVDLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-8-9-24-17(11)18(22)23-10-16(21)15-6-4-14(5-7-15)12(2)19-13(3)20/h4-9,12H,10H2,1-3H3,(H,19,20).
What are the key properties of [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 47013909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).