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

C22H28N2O3S — CID 46916308

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2C(C)C)cc1OCC
InChIInChI=1S/C22H28N2O3S/c1-5-26-19-8-7-16(13-20(19)27-6-2)9-11-23-22(25)18-14-21-17(10-12-28-21)24(18)15(3)4/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyNWOYCHFYAQVYFI-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.05
Rot. Bonds9

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

N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46916308) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46916308
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2C(C)C)cc1OCC
InChIInChI=1S/C22H28N2O3S/c1-5-26-19-8-7-16(13-20(19)27-6-2)9-11-23-22(25)18-14-21-17(10-12-28-21)24(18)15(3)4/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyNWOYCHFYAQVYFI-UHFFFAOYSA-N
XLogP5.05
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide (CID 46916308) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2C(C)C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NWOYCHFYAQVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-26-19-8-7-16(13-20(19)27-6-2)9-11-23-22(25)18-14-21-17(10-12-28-21)24(18)15(3)4/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,23,25).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 5.05, 9 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-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46916308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).