ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C10H13N3O4S — CID 10612152

IUPACethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(S(C)(=O)=O)n2C)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-4-17-9(14)6-5-7-8(11-6)12-10(13(7)2)18(3,15)16/h5,11H,4H2,1-3H3
InChIKeyAYUQCNUZYJRFIL-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.48
Rot. Bonds3

About ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 10612152) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID10612152
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Nameethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(S(C)(=O)=O)n2C)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-4-17-9(14)6-5-7-8(11-6)12-10(13(7)2)18(3,15)16/h5,11H,4H2,1-3H3
InChIKeyAYUQCNUZYJRFIL-UHFFFAOYSA-N
XLogP0.48
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-1H,4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 18405219
ethyl 2-ethylsulfonyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10589188
ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10634640
ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10800023
Ethyl 3-methyl-3,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 18405244
Ethyl 3-benzyl-2-methyl-3,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 24880659
Ethyl 1-phenyl-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 57588502
Ethyl 1-({[2-(trimethylsilyl)ethyl]oxy}methyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 68484667
Ethyl 2-(methylsulfanylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 70036915
Ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 70036964
2-(Methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid
CID 70037792
methyl 2-methyl-1-(2-trimethylsilylethoxy)-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 71254894

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 10612152) is ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(S(C)(=O)=O)n2C)[nH]1.
What is the InChIKey of ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is AYUQCNUZYJRFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-4-17-9(14)6-5-7-8(11-6)12-10(13(7)2)18(3,15)16/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 10612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).