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

C13H13BrINO2S — CID 156831097

IUPACethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(SI)C1c1cccc(Br)c1
InChIInChI=1S/C13H13BrINO2S/c1-2-18-13(17)11-6-7-16(19-15)12(11)9-4-3-5-10(14)8-9/h3-6,8,12H,2,7H2,1H3
InChIKeyBLZNYRHINNDZNG-UHFFFAOYSA-N
MW454.13 g/mol
LogP4.29
Rot. Bonds4

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

ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 156831097) has the molecular formula C13H13BrINO2S and a molecular weight of 454.13 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID156831097
Molecular FormulaC13H13BrINO2S
Molecular Weight454.13 g/mol
Exact Mass452.89
IUPAC Nameethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(SI)C1c1cccc(Br)c1
InChIInChI=1S/C13H13BrINO2S/c1-2-18-13(17)11-6-7-16(19-15)12(11)9-4-3-5-10(14)8-9/h3-6,8,12H,2,7H2,1H3
InChIKeyBLZNYRHINNDZNG-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.13
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-cyanophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
CID 156831204
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
ethyl 1-(2-bromophenyl)sulfonyl-2-(3-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359129
ethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5047144
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 156831096
diethyl 4-(3-bromophenyl)-6-methyl-4H-pyran-2,5-dicarboxylate
CID 56851088
diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate
CID 139200619
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate (CID 156831097) is ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(SI)C1c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is BLZNYRHINNDZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO2S/c1-2-18-13(17)11-6-7-16(19-15)12(11)9-4-3-5-10(14)8-9/h3-6,8,12H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 454.13 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 156831097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).