[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C16H18N2O3S — CID 40819426

IUPAC[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCSc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccn1C
InChIInChI=1S/C16H18N2O3S/c1-11(21-16(20)13-8-6-10-18(13)2)15(19)17-12-7-4-5-9-14(12)22-3/h4-11H,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyZNVQFHAPTGXART-LLVKDONJSA-N
MW318.40 g/mol
LogP2.93
Rot. Bonds5

About [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 40819426) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID40819426
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCSc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccn1C
InChIInChI=1S/C16H18N2O3S/c1-11(21-16(20)13-8-6-10-18(13)2)15(19)17-12-7-4-5-9-14(12)22-3/h4-11H,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyZNVQFHAPTGXART-LLVKDONJSA-N
XLogP2.93
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
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[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 40819426) is [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is CSc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccn1C.
What is the InChIKey of [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ZNVQFHAPTGXART-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(21-16(20)13-8-6-10-18(13)2)15(19)17-12-7-4-5-9-14(12)22-3/h4-11H,1-3H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 40819426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).