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

C27H30N2O3S — CID 70789730

IUPAC4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(C(C)CNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-12-11-21(15-25(24)32-5-2)19(3)17-28-27(30)23-16-26-22(13-14-33-26)29(23)18-20-9-7-6-8-10-20/h6-16,19H,4-5,17-18H2,1-3H3,(H,28,30)
InChIKeyJSIAQJXGRVJVSC-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.08
Rot. Bonds10

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

4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789730) 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)propyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789730
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(C(C)CNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC
InChIInChI=1S/C27H30N2O3S/c1-4-31-24-12-11-21(15-25(24)32-5-2)19(3)17-28-27(30)23-16-26-22(13-14-33-26)29(23)18-20-9-7-6-8-10-20/h6-16,19H,4-5,17-18H2,1-3H3,(H,28,30)
InChIKeyJSIAQJXGRVJVSC-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
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)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 70789730) is 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(C(C)CNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OCC.
What is the InChIKey of 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is JSIAQJXGRVJVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-31-24-12-11-21(15-25(24)32-5-2)19(3)17-28-27(30)23-16-26-22(13-14-33-26)29(23)18-20-9-7-6-8-10-20/h6-16,19H,4-5,17-18H2,1-3H3,(H,28,30).
What are the key properties of 4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 6.08, 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)propyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).