[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

C17H17NO6S2 — CID 8569042

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C17H17NO6S2/c1-11(19)18-9-13-5-8-16(25-13)15(20)10-24-17(21)12-3-6-14(7-4-12)26(2,22)23/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyCRULMLXFGAHKAW-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.83
Rot. Bonds7

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 8569042) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID8569042
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C17H17NO6S2/c1-11(19)18-9-13-5-8-16(25-13)15(20)10-24-17(21)12-3-6-14(7-4-12)26(2,22)23/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyCRULMLXFGAHKAW-UHFFFAOYSA-N
XLogP1.83
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 30036270
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
2-O-[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8521783
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
N-[[5-[2-[4-(benzenesulfonyl)phenoxy]acetyl]thiophen-2-yl]methyl]acetamide
CID 55764758
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 27313335
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8521825

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 8569042) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is CRULMLXFGAHKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-11(19)18-9-13-5-8-16(25-13)15(20)10-24-17(21)12-3-6-14(7-4-12)26(2,22)23/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 395.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 8569042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).