ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

C22H22BrFN2O3S — CID 46039856

IUPACethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccccc2F)CC1
InChIInChI=1S/C22H22BrFN2O3S/c1-2-29-22(28)14-7-9-25(10-8-14)21(27)18-11-19-17(12-20(23)30-19)26(18)13-15-5-3-4-6-16(15)24/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyYCFQJQWJUFSRRV-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.07
Rot. Bonds5

About ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 46039856) has the molecular formula C22H22BrFN2O3S and a molecular weight of 493.40 g/mol. Its IUPAC name is ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
PubChem CID46039856
Molecular FormulaC22H22BrFN2O3S
Molecular Weight493.40 g/mol
Exact Mass492.05
IUPAC Nameethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccccc2F)CC1
InChIInChI=1S/C22H22BrFN2O3S/c1-2-29-22(28)14-7-9-25(10-8-14)21(27)18-11-19-17(12-20(23)30-19)26(18)13-15-5-3-4-6-16(15)24/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyYCFQJQWJUFSRRV-UHFFFAOYSA-N
XLogP5.07
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039420
ethyl 1-[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039602
ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038889
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46040436
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039977
ethyl 1-[3-(2-fluorophenyl)-1-methylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4015862
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl 1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 6620147
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (CID 46039856) is ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccccc2F)CC1.
What is the InChIKey of ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is YCFQJQWJUFSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O3S/c1-2-29-22(28)14-7-9-25(10-8-14)21(27)18-11-19-17(12-20(23)30-19)26(18)13-15-5-3-4-6-16(15)24/h3-6,11-12,14H,2,7-10,13H2,1H3.
What are the key properties of ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46039856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).