6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide

C26H27N3O3S — CID 118918194

IUPAC6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNC3)cc2)cc2ccsc21
InChIInChI=1S/C26H27N3O3S/c1-29-24(14-19-11-13-33-26(19)29)25(30)28-23-5-3-2-4-20(23)17-32-22-8-6-21(7-9-22)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)
InChIKeyIMMJMCYEQUXHNV-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.06
Rot. Bonds8

About 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide

6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 118918194) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID118918194
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNC3)cc2)cc2ccsc21
InChIInChI=1S/C26H27N3O3S/c1-29-24(14-19-11-13-33-26(19)29)25(30)28-23-5-3-2-4-20(23)17-32-22-8-6-21(7-9-22)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)
InChIKeyIMMJMCYEQUXHNV-UHFFFAOYSA-N
XLogP5.06
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide (CID 118918194) is 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNC3)cc2)cc2ccsc21.
What is the InChIKey of 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is IMMJMCYEQUXHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-29-24(14-19-11-13-33-26(19)29)25(30)28-23-5-3-2-4-20(23)17-32-22-8-6-21(7-9-22)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30).
What are the key properties of 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118918194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).