[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C17H17F2NO5S — CID 9199439

IUPAC[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C17H17F2NO5S/c1-23-13-9-11(4-5-12(13)25-17(18)19)6-7-20-15(21)10-24-16(22)14-3-2-8-26-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,20,21)
InChIKeyHCLOYQJZFDHPOY-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.87
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 9199439) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID9199439
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C17H17F2NO5S/c1-23-13-9-11(4-5-12(13)25-17(18)19)6-7-20-15(21)10-24-16(22)14-3-2-8-26-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,20,21)
InChIKeyHCLOYQJZFDHPOY-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490830
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200274
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013918
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341699
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8631119
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24549061
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 9199439) is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate is COc1cc(CCNC(=O)COC(=O)c2cccs2)ccc1OC(F)F.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is HCLOYQJZFDHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-23-13-9-11(4-5-12(13)25-17(18)19)6-7-20-15(21)10-24-16(22)14-3-2-8-26-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,20,21).
What are the key properties of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 9199439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).