1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione

C26H21BrFNO5S — CID 152801303

IUPAC1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3c(Br)sc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H21BrFNO5S/c1-32-20-11-7-14(13-22(20)34-3)18(30)9-10-19(31)17-8-12-21(33-2)24(29-17)23-15-5-4-6-16(28)25(15)35-26(23)27/h4-8,11-13H,9-10H2,1-3H3
InChIKeySNPOVBXBBFIVRT-UHFFFAOYSA-N
MW558.43 g/mol
LogP6.74
Rot. Bonds9

About 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione

1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione (PubChem CID 152801303) has the molecular formula C26H21BrFNO5S and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
PubChem CID152801303
Molecular FormulaC26H21BrFNO5S
Molecular Weight558.43 g/mol
Exact Mass557.03
IUPAC Name1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3c(Br)sc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H21BrFNO5S/c1-32-20-11-7-14(13-22(20)34-3)18(30)9-10-19(31)17-8-12-21(33-2)24(29-17)23-15-5-4-6-16(28)25(15)35-26(23)27/h4-8,11-13H,9-10H2,1-3H3
InChIKeySNPOVBXBBFIVRT-UHFFFAOYSA-N
XLogP6.74
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione (CID 152801303) is 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3c(Br)sc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The InChIKey is SNPOVBXBBFIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFNO5S/c1-32-20-11-7-14(13-22(20)34-3)18(30)9-10-19(31)17-8-12-21(33-2)24(29-17)23-15-5-4-6-16(28)25(15)35-26(23)27/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione has a molecular weight of 558.43 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 152801303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).