1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione

C30H30FNO4S — CID 130315067

IUPAC1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)CCCC(=O)c2cc(C(C)(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C30H30FNO4S/c1-30(2,3)19-15-23(21-17-37-29-20(21)8-6-9-22(29)31)32-24(16-19)26(34)11-7-10-25(33)18-12-13-27(35-4)28(14-18)36-5/h6,8-9,12-17H,7,10-11H2,1-5H3
InChIKeySZHNWKWPABNRJV-UHFFFAOYSA-N
MW519.64 g/mol
LogP7.65
Rot. Bonds9

About 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione

1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione (PubChem CID 130315067) has the molecular formula C30H30FNO4S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione
PubChem CID130315067
Molecular FormulaC30H30FNO4S
Molecular Weight519.64 g/mol
Exact Mass519.19
IUPAC Name1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)CCCC(=O)c2cc(C(C)(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C30H30FNO4S/c1-30(2,3)19-15-23(21-17-37-29-20(21)8-6-9-22(29)31)32-24(16-19)26(34)11-7-10-25(33)18-12-13-27(35-4)28(14-18)36-5/h6,8-9,12-17H,7,10-11H2,1-5H3
InChIKeySZHNWKWPABNRJV-UHFFFAOYSA-N
XLogP7.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione?
The IUPAC name of 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione (CID 130315067) is 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione.
What is the SMILES notation for 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione?
The canonical SMILES for 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione is COc1ccc(C(=O)CCCC(=O)c2cc(C(C)(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione?
The InChIKey is SZHNWKWPABNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4S/c1-30(2,3)19-15-23(21-17-37-29-20(21)8-6-9-22(29)31)32-24(16-19)26(34)11-7-10-25(33)18-12-13-27(35-4)28(14-18)36-5/h6,8-9,12-17H,7,10-11H2,1-5H3.
What are the key properties of 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione?
1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione has a molecular weight of 519.64 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-5-(3,4-dimethoxyphenyl)pentane-1,5-dione is sourced from PubChem (CID 130315067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).