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

C22H23FN2O3S — CID 46038889

IUPACethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C22H23FN2O3S/c1-2-28-22(27)16-7-5-10-24(13-16)21(26)19-12-20-18(9-11-29-20)25(19)14-15-6-3-4-8-17(15)23/h3-4,6,8-9,11-12,16H,2,5,7,10,13-14H2,1H3
InChIKeyYSCDLXPGWBRFEX-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.31
Rot. Bonds5

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

ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46038889) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
PubChem CID46038889
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Nameethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C22H23FN2O3S/c1-2-28-22(27)16-7-5-10-24(13-16)21(26)19-12-20-18(9-11-29-20)25(19)14-15-6-3-4-8-17(15)23/h3-4,6,8-9,11-12,16H,2,5,7,10,13-14H2,1H3
InChIKeyYSCDLXPGWBRFEX-UHFFFAOYSA-N
XLogP4.31
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039297
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038957
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286
ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324513
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327648
ethyl 1-[2-bromo-4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039856
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327671
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158786
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 46038889) is ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2F)C1.
What is the InChIKey of ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is YSCDLXPGWBRFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-2-28-22(27)16-7-5-10-24(13-16)21(26)19-12-20-18(9-11-29-20)25(19)14-15-6-3-4-8-17(15)23/h3-4,6,8-9,11-12,16H,2,5,7,10,13-14H2,1H3.
What are the key properties of ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46038889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).