ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate

C10H13N3O4S — CID 70036964

IUPACethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(CS(C)(=O)=O)nc2[nH]1
InChIInChI=1S/C10H13N3O4S/c1-3-17-10(14)7-4-6-9(12-7)13-8(11-6)5-18(2,15)16/h4,12H,3,5H2,1-2H3,(H,11,13)
InChIKeyRADUNEFMOFICPT-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.61
Rot. Bonds4

About ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 70036964) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID70036964
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Nameethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(CS(C)(=O)=O)nc2[nH]1
InChIInChI=1S/C10H13N3O4S/c1-3-17-10(14)7-4-6-9(12-7)13-8(11-6)5-18(2,15)16/h4,12H,3,5H2,1-2H3,(H,11,13)
InChIKeyRADUNEFMOFICPT-UHFFFAOYSA-N
XLogP0.61
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate (CID 70036964) is ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2[nH]c(CS(C)(=O)=O)nc2[nH]1.
What is the InChIKey of ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is RADUNEFMOFICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-17-10(14)7-4-6-9(12-7)13-8(11-6)5-18(2,15)16/h4,12H,3,5H2,1-2H3,(H,11,13).
What are the key properties of ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 70036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).