ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate

C11H13BrO2S2 — CID 165449475

IUPACethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1C1CCSC1
InChIInChI=1S/C11H13BrO2S2/c1-2-14-11(13)10-8(5-9(12)16-10)7-3-4-15-6-7/h5,7H,2-4,6H2,1H3
InChIKeyXHMHLZQNNQADME-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.91
Rot. Bonds3

About ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate

ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate (PubChem CID 165449475) has the molecular formula C11H13BrO2S2 and a molecular weight of 321.26 g/mol. Its IUPAC name is ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate
PubChem CID165449475
Molecular FormulaC11H13BrO2S2
Molecular Weight321.26 g/mol
Exact Mass319.95
IUPAC Nameethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1C1CCSC1
InChIInChI=1S/C11H13BrO2S2/c1-2-14-11(13)10-8(5-9(12)16-10)7-3-4-15-6-7/h5,7H,2-4,6H2,1H3
InChIKeyXHMHLZQNNQADME-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-3-cyclopropylthiophene-2-carboxylate
CID 136575637
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 3-cyclopropyl-5-[5-(4-cyclopropyl-5-ethoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylate
CID 71681447
ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 90349443
ethyl 2-cyclopropyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
CID 163219311
ethyl 3-cyclobutylthiophene-2-carboxylate
CID 165454275
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
ethyl 4-cyclopropyl-2-thiomorpholin-3-yl-1,3-thiazole-5-carboxylate
CID 114358926
ethyl 5-bromo-2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 155124766
ethyl 3-amino-5-ethylsulfanylthiophene-2-carboxylate
CID 103417485
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
CID 82690453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate (CID 165449475) is ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(Br)cc1C1CCSC1.
What is the InChIKey of ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate?
The InChIKey is XHMHLZQNNQADME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S2/c1-2-14-11(13)10-8(5-9(12)16-10)7-3-4-15-6-7/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate?
ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate has a molecular weight of 321.26 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate is sourced from PubChem (CID 165449475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).