1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one

C28H28FNO4S — CID 157121106

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H28FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15,24,32H,5,10-11H2,1-4H3
InChIKeyGXXOLZMTVDTQAB-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.69
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one

1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 157121106) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
PubChem CID157121106
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H28FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15,24,32H,5,10-11H2,1-4H3
InChIKeyGXXOLZMTVDTQAB-UHFFFAOYSA-N
XLogP6.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one 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-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one (CID 157121106) is 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one is CCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The InChIKey is GXXOLZMTVDTQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15,24,32H,5,10-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 493.60 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 157121106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).