[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

C16H17NO3S — CID 7504742

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11-8-9-21-14(11)16(19)20-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeySQBRJOURJCNRBQ-LBPRGKRZSA-N
MW303.38 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 7504742) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID7504742
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-11-8-9-21-14(11)16(19)20-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeySQBRJOURJCNRBQ-LBPRGKRZSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 7663588
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950036
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (CID 7504742) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is SQBRJOURJCNRBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-8-9-21-14(11)16(19)20-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7504742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).