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

C26H26F2N2O3S — CID 46947850

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2F)cc1OCC
InChIInChI=1S/C26H26F2N2O3S/c1-3-32-23-8-5-17(13-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-6-7-19(27)14-20(18)28/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31)
InChIKeyQNMKOBTZYCVTEF-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.80
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947850) has the molecular formula C26H26F2N2O3S and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947850
Molecular FormulaC26H26F2N2O3S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2F)cc1OCC
InChIInChI=1S/C26H26F2N2O3S/c1-3-32-23-8-5-17(13-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-6-7-19(27)14-20(18)28/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31)
InChIKeyQNMKOBTZYCVTEF-UHFFFAOYSA-N
XLogP5.80
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.80
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-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46947850) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2F)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is QNMKOBTZYCVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O3S/c1-3-32-23-8-5-17(13-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-6-7-19(27)14-20(18)28/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.80, 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-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).