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

C21H22FNO3S — CID 66869714

IUPAC(2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCOCC4)c3s2)c(F)c1
InChIInChI=1S/C21H22FNO3S/c1-13-9-15-10-19(20(24)17-4-3-16(25-2)11-18(17)22)27-21(15)23(13)12-14-5-7-26-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyWUIHUYWLDZQIDW-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.82
Rot. Bonds5

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

(2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 66869714) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID66869714
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name(2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCOCC4)c3s2)c(F)c1
InChIInChI=1S/C21H22FNO3S/c1-13-9-15-10-19(20(24)17-4-3-16(25-2)11-18(17)22)27-21(15)23(13)12-14-5-7-26-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyWUIHUYWLDZQIDW-UHFFFAOYSA-N
XLogP4.82
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (CID 66869714) is (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is COc1ccc(C(=O)c2cc3cc(C)n(CC4CCOCC4)c3s2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is WUIHUYWLDZQIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-13-9-15-10-19(20(24)17-4-3-16(25-2)11-18(17)22)27-21(15)23(13)12-14-5-7-26-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3.
What are the key properties of (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
(2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)-[5-methyl-6-(oxan-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 66869714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).