4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H28N2O3S — CID 46916320

IUPAC4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C26H28N2O3S/c1-3-30-23-11-10-19(16-24(23)31-4-2)12-14-27-26(29)22-17-25-21(13-15-32-25)28(22)18-20-8-6-5-7-9-20/h5-11,13,15-17H,3-4,12,14,18H2,1-2H3,(H,27,29)
InChIKeyCYNJOLQNKYVWTO-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.52
Rot. Bonds10

About 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46916320) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46916320
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C26H28N2O3S/c1-3-30-23-11-10-19(16-24(23)31-4-2)12-14-27-26(29)22-17-25-21(13-15-32-25)28(22)18-20-8-6-5-7-9-20/h5-11,13,15-17H,3-4,12,14,18H2,1-2H3,(H,27,29)
InChIKeyCYNJOLQNKYVWTO-UHFFFAOYSA-N
XLogP5.52
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46916320) is 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC.
What is the InChIKey of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is CYNJOLQNKYVWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-30-23-11-10-19(16-24(23)31-4-2)12-14-27-26(29)22-17-25-21(13-15-32-25)28(22)18-20-8-6-5-7-9-20/h5-11,13,15-17H,3-4,12,14,18H2,1-2H3,(H,27,29).
What are the key properties of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46916320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).