1-phenylethyl 3-aminothiophene-2-carboxylate

C13H13NO2S — CID 61309252

IUPAC1-phenylethyl 3-aminothiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1N)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)16-13(15)12-11(14)7-8-17-12/h2-9H,14H2,1H3
InChIKeyXAZWANMAYFFXBX-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.25
Rot. Bonds3

About 1-phenylethyl 3-aminothiophene-2-carboxylate

1-phenylethyl 3-aminothiophene-2-carboxylate (PubChem CID 61309252) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-phenylethyl 3-aminothiophene-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 3-aminothiophene-2-carboxylate
PubChem CID61309252
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-phenylethyl 3-aminothiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1N)c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)16-13(15)12-11(14)7-8-17-12/h2-9H,14H2,1H3
InChIKeyXAZWANMAYFFXBX-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316
[2-oxo-2-(propan-2-ylamino)ethyl] 3-aminothiophene-2-carboxylate
CID 61316599
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-aminothiophene-2-carboxylate?
The IUPAC name of 1-phenylethyl 3-aminothiophene-2-carboxylate (CID 61309252) is 1-phenylethyl 3-aminothiophene-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 3-aminothiophene-2-carboxylate?
The canonical SMILES for 1-phenylethyl 3-aminothiophene-2-carboxylate is CC(OC(=O)c1sccc1N)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-aminothiophene-2-carboxylate?
The InChIKey is XAZWANMAYFFXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(10-5-3-2-4-6-10)16-13(15)12-11(14)7-8-17-12/h2-9H,14H2,1H3.
What are the key properties of 1-phenylethyl 3-aminothiophene-2-carboxylate?
1-phenylethyl 3-aminothiophene-2-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-aminothiophene-2-carboxylate is sourced from PubChem (CID 61309252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).