[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate

C22H21NO4S — CID 7648215

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)s1
InChIInChI=1S/C22H21NO4S/c1-15-12-20(16(2)28-15)22(25)27-14-21(24)23-18-8-10-19(11-9-18)26-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyBCSRZFSFIHIYCX-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.74
Rot. Bonds7

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648215) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648215
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)s1
InChIInChI=1S/C22H21NO4S/c1-15-12-20(16(2)28-15)22(25)27-14-21(24)23-18-8-10-19(11-9-18)26-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyBCSRZFSFIHIYCX-UHFFFAOYSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8003023
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] pyridine-2-carboxylate
CID 7866583
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238592
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(2-methylphenyl)acetate
CID 7489257
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(3-methylphenoxy)acetate
CID 7853518

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648215) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)s1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is BCSRZFSFIHIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-12-20(16(2)28-15)22(25)27-14-21(24)23-18-8-10-19(11-9-18)26-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).