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

C23H26N2O4S — CID 46039297

IUPACethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2OC)C1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-6-11-24(14-17)22(26)19-13-21-18(10-12-30-21)25(19)15-16-7-4-5-9-20(16)28-2/h4-5,7,9-10,12-13,17H,3,6,8,11,14-15H2,1-2H3
InChIKeyYBVBKFHBWLOUTO-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.18
Rot. Bonds6

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

ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46039297) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
PubChem CID46039297
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2OC)C1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-6-11-24(14-17)22(26)19-13-21-18(10-12-30-21)25(19)15-16-7-4-5-9-20(16)28-2/h4-5,7,9-10,12-13,17H,3,6,8,11,14-15H2,1-2H3
InChIKeyYBVBKFHBWLOUTO-UHFFFAOYSA-N
XLogP4.18
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038889
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-3-carboxylate
CID 46038957
ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324513
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 4093951
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153
ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327648

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 46039297) is ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3sccc3n2Cc2ccccc2OC)C1.
What is the InChIKey of ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is YBVBKFHBWLOUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-6-11-24(14-17)22(26)19-13-21-18(10-12-30-21)25(19)15-16-7-4-5-9-20(16)28-2/h4-5,7,9-10,12-13,17H,3,6,8,11,14-15H2,1-2H3.
What are the key properties of ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).