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

C27H30N2O3S — CID 46947858

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2CCc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-3-31-24-11-10-21(18-25(24)32-4-2)12-15-28-27(30)23-19-26-22(14-17-33-26)29(23)16-13-20-8-6-5-7-9-20/h5-11,14,17-19H,3-4,12-13,15-16H2,1-2H3,(H,28,30)
InChIKeyPRXFUGAEDPXLLG-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.72
Rot. Bonds11

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

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947858) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947858
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2CCc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-3-31-24-11-10-21(18-25(24)32-4-2)12-15-28-27(30)23-19-26-22(14-17-33-26)29(23)16-13-20-8-6-5-7-9-20/h5-11,14,17-19H,3-4,12-13,15-16H2,1-2H3,(H,28,30)
InChIKeyPRXFUGAEDPXLLG-UHFFFAOYSA-N
XLogP5.72
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46947858) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2CCc2ccccc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is PRXFUGAEDPXLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-31-24-11-10-21(18-25(24)32-4-2)12-15-28-27(30)23-19-26-22(14-17-33-26)29(23)16-13-20-8-6-5-7-9-20/h5-11,14,17-19H,3-4,12-13,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).