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

C23H26N2O4S — CID 46039270

IUPACethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-11-24(12-9-17)22(26)20-14-21-19(10-13-30-21)25(20)15-16-4-6-18(28-2)7-5-16/h4-7,10,13-14,17H,3,8-9,11-12,15H2,1-2H3
InChIKeyMSJQHMUWKDWBGT-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.18
Rot. Bonds6

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

ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 46039270) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
PubChem CID46039270
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-11-24(12-9-17)22(26)20-14-21-19(10-13-30-21)25(20)15-16-4-6-18(28-2)7-5-16/h4-7,10,13-14,17H,3,8-9,11-12,15H2,1-2H3
InChIKeyMSJQHMUWKDWBGT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (CID 46039270) is ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is MSJQHMUWKDWBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-29-23(27)17-8-11-24(12-9-17)22(26)20-14-21-19(10-13-30-21)25(20)15-16-4-6-18(28-2)7-5-16/h4-7,10,13-14,17H,3,8-9,11-12,15H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-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-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46039270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).