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

C15H15NO3S — CID 30402263

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1ccsc1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11(19-15(18)13-7-8-20-10-13)14(17)16-9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRRTSXWSIGHELFQ-NSHDSACASA-N
MW289.36 g/mol
LogP2.61
Rot. Bonds5

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate (PubChem CID 30402263) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
PubChem CID30402263
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1ccsc1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO3S/c1-11(19-15(18)13-7-8-20-10-13)14(17)16-9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRRTSXWSIGHELFQ-NSHDSACASA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 22830846
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate (CID 30402263) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate is C[C@H](OC(=O)c1ccsc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
The InChIKey is RRTSXWSIGHELFQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H15NO3S/c1-11(19-15(18)13-7-8-20-10-13)14(17)16-9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.61, 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] thiophene-3-carboxylate is sourced from PubChem (CID 30402263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).