ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate

C14H13IN2O2S — CID 156831204

IUPACethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(SI)C1c1ccc(C#N)cc1
InChIInChI=1S/C14H13IN2O2S/c1-2-19-14(18)12-7-8-17(20-15)13(12)11-5-3-10(9-16)4-6-11/h3-7,13H,2,8H2,1H3
InChIKeyGYZJEZSPPQDKAH-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate

ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 156831204) has the molecular formula C14H13IN2O2S and a molecular weight of 400.24 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID156831204
Molecular FormulaC14H13IN2O2S
Molecular Weight400.24 g/mol
Exact Mass399.97
IUPAC Nameethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(SI)C1c1ccc(C#N)cc1
InChIInChI=1S/C14H13IN2O2S/c1-2-19-14(18)12-7-8-17(20-15)13(12)11-5-3-10(9-16)4-6-11/h3-7,13H,2,8H2,1H3
InChIKeyGYZJEZSPPQDKAH-UHFFFAOYSA-N
XLogP3.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
CID 156831097
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085045
dipropyl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
CID 15170368
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162662465
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 156831096
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate (CID 156831204) is ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(SI)C1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is GYZJEZSPPQDKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S/c1-2-19-14(18)12-7-8-17(20-15)13(12)11-5-3-10(9-16)4-6-11/h3-7,13H,2,8H2,1H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 400.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 156831204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).