[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate

C19H21NO5S — CID 3220291

IUPAC[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
SMILESCOc1ccccc1C(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H21NO5S/c1-23-15-8-3-2-7-14(15)17(25-19(22)16-9-5-11-26-16)18(21)20-12-13-6-4-10-24-13/h2-3,5,7-9,11,13,17H,4,6,10,12H2,1H3,(H,20,21)
InChIKeyBXAYCYYHHNDRHL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.95
Rot. Bonds7

About [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate

[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate (PubChem CID 3220291) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
PubChem CID3220291
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
SMILESCOc1ccccc1C(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H21NO5S/c1-23-15-8-3-2-7-14(15)17(25-19(22)16-9-5-11-26-16)18(21)20-12-13-6-4-10-24-13/h2-3,5,7-9,11,13,17H,4,6,10,12H2,1H3,(H,20,21)
InChIKeyBXAYCYYHHNDRHL-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate (CID 3220291) is [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate is COc1ccccc1C(OC(=O)c1cccs1)C(=O)NCC1CCCO1.
What is the InChIKey of [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The InChIKey is BXAYCYYHHNDRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-15-8-3-2-7-14(15)17(25-19(22)16-9-5-11-26-16)18(21)20-12-13-6-4-10-24-13/h2-3,5,7-9,11,13,17H,4,6,10,12H2,1H3,(H,20,21).
What are the key properties of [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
[1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3220291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).