[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate

C15H14N2O4S — CID 8597716

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(N)=O
InChIInChI=1S/C15H14N2O4S/c1-9(13(16)18)21-15(20)10-4-2-5-11(8-10)17-14(19)12-6-3-7-22-12/h2-9H,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyQGJLYKFNFUWTGC-VIFPVBQESA-N
MW318.35 g/mol
LogP2.03
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 8597716) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID8597716
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(N)=O
InChIInChI=1S/C15H14N2O4S/c1-9(13(16)18)21-15(20)10-4-2-5-11(8-10)17-14(19)12-6-3-7-22-12/h2-9H,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyQGJLYKFNFUWTGC-VIFPVBQESA-N
XLogP2.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888808
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 55380108
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 40985004
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 30819143
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
CID 134055695
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate (CID 8597716) is [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate is C[C@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is QGJLYKFNFUWTGC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-9(13(16)18)21-15(20)10-4-2-5-11(8-10)17-14(19)12-6-3-7-22-12/h2-9H,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 318.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 8597716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).