4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

C21H17N3O3S — CID 42848654

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2sccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3S/c25-21(23-11-15-2-1-6-22-10-15)17-9-20-16(5-7-28-20)24(17)12-14-3-4-18-19(8-14)27-13-26-18/h1-10H,11-13H2,(H,23,25)
InChIKeyGPEPRWJSRHJSRL-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.80
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848654) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848654
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2sccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3S/c25-21(23-11-15-2-1-6-22-10-15)17-9-20-16(5-7-28-20)24(17)12-14-3-4-18-19(8-14)27-13-26-18/h1-10H,11-13H2,(H,23,25)
InChIKeyGPEPRWJSRHJSRL-UHFFFAOYSA-N
XLogP3.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056159
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 42791477
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117085508
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 71728813
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 75443227
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040353
1-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 113198842
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 42848654) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1cccnc1)c1cc2sccc2n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is GPEPRWJSRHJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21(23-11-15-2-1-6-22-10-15)17-9-20-16(5-7-28-20)24(17)12-14-3-4-18-19(8-14)27-13-26-18/h1-10H,11-13H2,(H,23,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).