4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C28H32N2O3S — CID 70789732

IUPAC4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC(C)Oc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OC(C)C
InChIInChI=1S/C28H32N2O3S/c1-19(2)32-25-11-10-21(16-26(25)33-20(3)4)12-14-29-28(31)24-17-27-23(13-15-34-27)30(24)18-22-8-6-5-7-9-22/h5-11,13,15-17,19-20H,12,14,18H2,1-4H3,(H,29,31)
InChIKeySSZZTLZEIPVDLH-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.30
Rot. Bonds10

About 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789732) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789732
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC(C)Oc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OC(C)C
InChIInChI=1S/C28H32N2O3S/c1-19(2)32-25-11-10-21(16-26(25)33-20(3)4)12-14-29-28(31)24-17-27-23(13-15-34-27)30(24)18-22-8-6-5-7-9-22/h5-11,13,15-17,19-20H,12,14,18H2,1-4H3,(H,29,31)
InChIKeySSZZTLZEIPVDLH-UHFFFAOYSA-N
XLogP6.30
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.30
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-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 70789732) is 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CC(C)Oc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc1OC(C)C.
What is the InChIKey of 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SSZZTLZEIPVDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-19(2)32-25-11-10-21(16-26(25)33-20(3)4)12-14-29-28(31)24-17-27-23(13-15-34-27)30(24)18-22-8-6-5-7-9-22/h5-11,13,15-17,19-20H,12,14,18H2,1-4H3,(H,29,31).
What are the key properties of 4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 6.30, 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-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).