[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

C15H14ClNO3S — CID 2548709

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C15H14ClNO3S/c1-9-6-7-13(21-9)15(19)20-10(2)14(18)17-12-5-3-4-11(16)8-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyQNRAWOVEMWYOOP-JTQLQIEISA-N
MW323.80 g/mol
LogP3.89
Rot. Bonds4

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 2548709) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID2548709
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C15H14ClNO3S/c1-9-6-7-13(21-9)15(19)20-10(2)14(18)17-12-5-3-4-11(16)8-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyQNRAWOVEMWYOOP-JTQLQIEISA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
N-(3-chlorophenyl)-5-methylthiophene-2-carboxamide
CID 4810608
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (CID 2548709) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is QNRAWOVEMWYOOP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9-6-7-13(21-9)15(19)20-10(2)14(18)17-12-5-3-4-11(16)8-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2548709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).