4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H27N3O3S — CID 118913652

IUPAC4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIInChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1
InChIKeyOAZVHMYGOGQYLZ-GOSISDBHSA-N
MW461.59 g/mol
LogP5.06
Rot. Bonds8

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

4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913652) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913652
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIInChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1
InChIKeyOAZVHMYGOGQYLZ-GOSISDBHSA-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 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913652) is 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21.
What is the InChIKey of 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is OAZVHMYGOGQYLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1.
What are the key properties of 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-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 4-methyl-N-[2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).