[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone

C28H25FN2O5S — CID 90061834

IUPAC[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C28H25FN2O5S/c1-34-22-11-9-16(14-24(22)36-3)28(33)31-13-5-8-21(31)26(32)20-10-12-23(35-2)25(30-20)18-15-37-27-17(18)6-4-7-19(27)29/h4,6-7,9-12,14-15,21H,5,8,13H2,1-3H3
InChIKeyZLKXJWQLRJDCLL-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.62
Rot. Bonds7

About [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone

[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (PubChem CID 90061834) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
PubChem CID90061834
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C28H25FN2O5S/c1-34-22-11-9-16(14-24(22)36-3)28(33)31-13-5-8-21(31)26(32)20-10-12-23(35-2)25(30-20)18-15-37-27-17(18)6-4-7-19(27)29/h4,6-7,9-12,14-15,21H,5,8,13H2,1-3H3
InChIKeyZLKXJWQLRJDCLL-UHFFFAOYSA-N
XLogP5.62
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The IUPAC name of [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (CID 90061834) is [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is COc1ccc(C(=O)N2CCCC2C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The InChIKey is ZLKXJWQLRJDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-34-22-11-9-16(14-24(22)36-3)28(33)31-13-5-8-21(31)26(32)20-10-12-23(35-2)25(30-20)18-15-37-27-17(18)6-4-7-19(27)29/h4,6-7,9-12,14-15,21H,5,8,13H2,1-3H3.
What are the key properties of [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone has a molecular weight of 520.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 90061834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).