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

C15H15NO4S — CID 8631489

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccs2)c1
InChIInChI=1S/C15H15NO4S/c1-10(20-15(18)13-7-4-8-21-13)14(17)16-11-5-3-6-12(9-11)19-2/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWKPVSCQOSLNERL-JTQLQIEISA-N
MW305.36 g/mol
LogP2.94
Rot. Bonds5

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

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 8631489) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID8631489
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccs2)c1
InChIInChI=1S/C15H15NO4S/c1-10(20-15(18)13-7-4-8-21-13)14(17)16-11-5-3-6-12(9-11)19-2/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWKPVSCQOSLNERL-JTQLQIEISA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
CID 4597020
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
N-[(2S)-3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724691
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 8631489) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cccs2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is WKPVSCQOSLNERL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10(20-15(18)13-7-4-8-21-13)14(17)16-11-5-3-6-12(9-11)19-2/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8631489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).