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

C11H15N3O2S — CID 10634640

IUPACethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(SCC)n2C)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-4-16-10(15)7-6-8-9(12-7)13-11(14(8)3)17-5-2/h6,12H,4-5H2,1-3H3
InChIKeyQYQAHQWTBYSXJQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.19
Rot. Bonds4

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

ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 10634640) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID10634640
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(SCC)n2C)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-4-16-10(15)7-6-8-9(12-7)13-11(14(8)3)17-5-2/h6,12H,4-5H2,1-3H3
InChIKeyQYQAHQWTBYSXJQ-UHFFFAOYSA-N
XLogP2.19
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(acetylamino)-4-methyl-4H-pyrrolo(3,2-d)(1,3)thiazole-5-carboxylate
CID 337143
Ethyl 2-((ethoxycarbonyl)amino)-4-methyl-4H-pyrrolo(3,2-d)(1,3)thiazole-5-carboxylate
CID 337146
ethyl 1-methyl-1H,4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 18405219
ethyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 18405245
ethyl 2-ethylsulfonyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10589188
ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10612152
ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10800023
Ethyl 1-(4-bromophenyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
CID 11842687
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 10634640) is ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(SCC)n2C)[nH]1.
What is the InChIKey of ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is QYQAHQWTBYSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-4-16-10(15)7-6-8-9(12-7)13-11(14(8)3)17-5-2/h6,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 253.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 10634640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).