[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C11H13NO3S — CID 3227620

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NC1CC1
InChIInChI=1S/C11H13NO3S/c1-7(10(13)12-8-4-5-8)15-11(14)9-3-2-6-16-9/h2-3,6-8H,4-5H2,1H3,(H,12,13)
InChIKeyXMDDRDKJLQAAED-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.57
Rot. Bonds4

About [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 3227620) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID3227620
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)NC1CC1
InChIInChI=1S/C11H13NO3S/c1-7(10(13)12-8-4-5-8)15-11(14)9-3-2-6-16-9/h2-3,6-8H,4-5H2,1H3,(H,12,13)
InChIKeyXMDDRDKJLQAAED-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2386862
[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
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
[2-Hydroxy-3-(isopropylamino)propyl] thiophene-2-carboxylate
CID 361497
Thiophene-2-carboxylic acid 1-cyclohexylcarbamoyl-propyl ester
CID 645876
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
Thiophene-2-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-ethyl ester
CID 650527

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 3227620) is [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is XMDDRDKJLQAAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(10(13)12-8-4-5-8)15-11(14)9-3-2-6-16-9/h2-3,6-8H,4-5H2,1H3,(H,12,13).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3227620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).