(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone

C21H18N2O2S — CID 50898637

IUPAC(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(Cc4ccncc4)c3s2)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-11-17-12-19(20(24)16-3-5-18(25-2)6-4-16)26-21(17)23(14)13-15-7-9-22-10-8-15/h3-12H,13H2,1-2H3
InChIKeyAFEFIQKOYWSSQF-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.69
Rot. Bonds5

About (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone

(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 50898637) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID50898637
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(Cc4ccncc4)c3s2)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-11-17-12-19(20(24)16-3-5-18(25-2)6-4-16)26-21(17)23(14)13-15-7-9-22-10-8-15/h3-12H,13H2,1-2H3
InChIKeyAFEFIQKOYWSSQF-UHFFFAOYSA-N
XLogP4.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (CID 50898637) is (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is COc1ccc(C(=O)c2cc3cc(C)n(Cc4ccncc4)c3s2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is AFEFIQKOYWSSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-11-17-12-19(20(24)16-3-5-18(25-2)6-4-16)26-21(17)23(14)13-15-7-9-22-10-8-15/h3-12H,13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
(4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[5-methyl-6-(pyridin-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 50898637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).