2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate

C21H19NO4S — CID 7492077

IUPAC2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(CCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C21H19NO4S/c1-25-18-9-7-15(8-10-18)11-12-26-21(24)16-4-2-5-17(14-16)22-20(23)19-6-3-13-27-19/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyNURKZCDSVGVUJC-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.41
Rot. Bonds7

About 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate

2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7492077) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7492077
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(CCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C21H19NO4S/c1-25-18-9-7-15(8-10-18)11-12-26-21(24)16-4-2-5-17(14-16)22-20(23)19-6-3-13-27-19/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyNURKZCDSVGVUJC-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9299373
N-[3-[bis(4-methoxyphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 35091110
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888732
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7644966
N-[3-[(2,5-dimethoxyphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33102267
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate (CID 7492077) is 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate is COc1ccc(CCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is NURKZCDSVGVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-25-18-9-7-15(8-10-18)11-12-26-21(24)16-4-2-5-17(14-16)22-20(23)19-6-3-13-27-19/h2-10,13-14H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate?
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 381.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7492077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).