ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate

C12H17NO3S — CID 11357281

IUPACethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)=O)c(SC)n1C
InChIInChI=1S/C12H17NO3S/c1-6-16-12(15)10-7(2)9(8(3)14)11(17-5)13(10)4/h6H2,1-5H3
InChIKeyZBDVCZKIRHZNNR-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.43
Rot. Bonds4

About ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate

ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate (PubChem CID 11357281) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate
PubChem CID11357281
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)=O)c(SC)n1C
InChIInChI=1S/C12H17NO3S/c1-6-16-12(15)10-7(2)9(8(3)14)11(17-5)13(10)4/h6H2,1-5H3
InChIKeyZBDVCZKIRHZNNR-UHFFFAOYSA-N
XLogP2.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
ethyl 3,5-dimethyl-2,6-dioxo-1,3-oxazine-4-carboxylate
CID 565865
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
ethyl 4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 40516740
ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate
CID 607270
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 4-[2-(3-methoxypropylamino)acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670509
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 5103653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate (CID 11357281) is ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(C)=O)c(SC)n1C.
What is the InChIKey of ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate?
The InChIKey is ZBDVCZKIRHZNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-6-16-12(15)10-7(2)9(8(3)14)11(17-5)13(10)4/h6H2,1-5H3.
What are the key properties of ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate?
ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 11357281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).