4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H22F6N2O3S — CID 70789729

IUPAC4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccc(OCC(F)(F)F)c(OCC(F)(F)F)c1)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C26H22F6N2O3S/c27-25(28,29)15-36-21-7-6-17(12-22(21)37-16-26(30,31)32)8-10-33-24(35)20-13-23-19(9-11-38-23)34(20)14-18-4-2-1-3-5-18/h1-7,9,11-13H,8,10,14-16H2,(H,33,35)
InChIKeySPBPLKYLMNEYTB-UHFFFAOYSA-N
MW556.53 g/mol
LogP6.61
Rot. Bonds10

About 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789729) has the molecular formula C26H22F6N2O3S and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789729
Molecular FormulaC26H22F6N2O3S
Molecular Weight556.53 g/mol
Exact Mass556.13
IUPAC Name4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccc(OCC(F)(F)F)c(OCC(F)(F)F)c1)c1cc2sccc2n1Cc1ccccc1
InChIInChI=1S/C26H22F6N2O3S/c27-25(28,29)15-36-21-7-6-17(12-22(21)37-16-26(30,31)32)8-10-33-24(35)20-13-23-19(9-11-38-23)34(20)14-18-4-2-1-3-5-18/h1-7,9,11-13H,8,10,14-16H2,(H,33,35)
InChIKeySPBPLKYLMNEYTB-UHFFFAOYSA-N
XLogP6.61
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 56.61
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-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 70789729) is 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCCc1ccc(OCC(F)(F)F)c(OCC(F)(F)F)c1)c1cc2sccc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SPBPLKYLMNEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O3S/c27-25(28,29)15-36-21-7-6-17(12-22(21)37-16-26(30,31)32)8-10-33-24(35)20-13-23-19(9-11-38-23)34(20)14-18-4-2-1-3-5-18/h1-7,9,11-13H,8,10,14-16H2,(H,33,35).
What are the key properties of 4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 556.53 g/mol, XLogP of 6.61, 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-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).