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

C27H30N2O3S — CID 70789737

IUPAC4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCN(C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-12-11-20(17-25(24)32-5-2)13-15-28(3)27(30)23-18-26-22(14-16-33-26)29(23)19-21-9-7-6-8-10-21/h6-12,14,16-18H,4-5,13,15,19H2,1-3H3
InChIKeyYEHRWIOHSZRXTK-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.86
Rot. Bonds10

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

4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789737) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789737
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCN(C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-12-11-20(17-25(24)32-5-2)13-15-28(3)27(30)23-18-26-22(14-16-33-26)29(23)19-21-9-7-6-8-10-21/h6-12,14,16-18H,4-5,13,15,19H2,1-3H3
InChIKeyYEHRWIOHSZRXTK-UHFFFAOYSA-N
XLogP5.86
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
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]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 70789737) is 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCN(C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC.
What is the InChIKey of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YEHRWIOHSZRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-31-24-12-11-20(17-25(24)32-5-2)13-15-28(3)27(30)23-18-26-22(14-16-33-26)29(23)19-21-9-7-6-8-10-21/h6-12,14,16-18H,4-5,13,15,19H2,1-3H3.
What are the key properties of 4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 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]-N-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).