[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate

C13H17NO4S — CID 650527

IUPAC[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO4S/c1-9(18-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-17-10/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyNEJNAWGNVCSTOH-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.59
Rot. Bonds5

About [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate

[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate (PubChem CID 650527) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
PubChem CID650527
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO4S/c1-9(18-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-17-10/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyNEJNAWGNVCSTOH-UHFFFAOYSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-(Cyclopropylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2407246
[2-(Ethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2418493
[2-(Cyclopentylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432541
Thiophene-2-carboxylic acid 1-cyclopropylcarbamoyl-ethyl ester
CID 3227620
Thiophene-2-carboxylic acid 1-cyclohexylcarbamoyl-propyl ester
CID 645876
Thiophene-2-carboxylic acid 3-methyl-1-[(thiophen-2-ylmethyl)-carbamoyl]-butyl ester
CID 646585
Thiophene-2-carboxylic acid 3-methyl-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-butyl ester
CID 648442
Thiophene-2-carboxylic acid 1-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl ester
CID 648929
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2367113
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2379586
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 2999093

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate (CID 650527) is [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1.
What is the InChIKey of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
The InChIKey is NEJNAWGNVCSTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(18-13(16)11-5-3-7-19-11)12(15)14-8-10-4-2-6-17-10/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,14,15).
What are the key properties of [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate?
[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 650527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).