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

C10H13N3O2S — CID 10800023

IUPACethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(SC)n2C)[nH]1
InChIInChI=1S/C10H13N3O2S/c1-4-15-9(14)6-5-7-8(11-6)12-10(16-3)13(7)2/h5,11H,4H2,1-3H3
InChIKeyQNMGJIJMOONXOH-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.80
Rot. Bonds3

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

ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 10800023) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID10800023
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2c(nc(SC)n2C)[nH]1
InChIInChI=1S/C10H13N3O2S/c1-4-15-9(14)6-5-7-8(11-6)12-10(16-3)13(7)2/h5,11H,4H2,1-3H3
InChIKeyQNMGJIJMOONXOH-UHFFFAOYSA-N
XLogP1.80
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.80
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 1-methyl-1H,4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 18405219
Ethyl 2-fluoro-5H-pyrrolo[2,3-b]pyrazine-6-carboxylate
CID 68476193
ethyl 2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 15855495
ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 15855501
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 2-butyl-1-[(4-ethoxycarbonylphenyl)methyl]-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 15855496
ethyl 1-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 15855502
ethyl 1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10612152
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 10800023) is ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2c(nc(SC)n2C)[nH]1.
What is the InChIKey of ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is QNMGJIJMOONXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-4-15-9(14)6-5-7-8(11-6)12-10(16-3)13(7)2/h5,11H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-methylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 10800023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).