methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

C15H15BrO3S — CID 11024663

IUPACmethyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(CCc2ccsc2Br)C=CC1=O
InChIInChI=1S/C15H15BrO3S/c1-15(6-3-10-5-8-20-13(10)16)7-4-12(17)11(9-15)14(18)19-2/h4-5,7-9H,3,6H2,1-2H3
InChIKeyDNJIZVYMGKCNGM-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate

methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 11024663) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID11024663
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Namemethyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(CCc2ccsc2Br)C=CC1=O
InChIInChI=1S/C15H15BrO3S/c1-15(6-3-10-5-8-20-13(10)16)7-4-12(17)11(9-15)14(18)19-2/h4-5,7-9H,3,6H2,1-2H3
InChIKeyDNJIZVYMGKCNGM-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 11024663) is methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(C)(CCc2ccsc2Br)C=CC1=O.
What is the InChIKey of methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is DNJIZVYMGKCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-15(6-3-10-5-8-20-13(10)16)7-4-12(17)11(9-15)14(18)19-2/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 355.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 11024663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).