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

C27H30N2O3S — CID 46947845

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-10-9-20(16-25(24)32-5-2)11-13-28-27(30)23-17-26-22(12-14-33-26)29(23)18-21-8-6-7-19(3)15-21/h6-10,12,14-17H,4-5,11,13,18H2,1-3H3,(H,28,30)
InChIKeyLGJRYJGSSSDVJS-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.83
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947845) 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-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947845
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-10-9-20(16-25(24)32-5-2)11-13-28-27(30)23-17-26-22(12-14-33-26)29(23)18-21-8-6-7-19(3)15-21/h6-10,12,14-17H,4-5,11,13,18H2,1-3H3,(H,28,30)
InChIKeyLGJRYJGSSSDVJS-UHFFFAOYSA-N
XLogP5.83
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.83
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-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46947845) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is LGJRYJGSSSDVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-31-24-10-9-20(16-25(24)32-5-2)11-13-28-27(30)23-17-26-22(12-14-33-26)29(23)18-21-8-6-7-19(3)15-21/h6-10,12,14-17H,4-5,11,13,18H2,1-3H3,(H,28,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.83, 10 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-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).