1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C28H26FNO7S — CID 146701464

IUPAC1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H26FNO7S/c1-34-24-13-16(7-10-23(24)37-12-11-31)21(32)8-9-22(33)20-14-25(35-2)27(36-3)26(30-20)18-15-38-28-17(18)5-4-6-19(28)29/h4-7,10,13-15,31H,8-9,11-12H2,1-3H3
InChIKeyQVCDREMSWWXLSL-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.35
Rot. Bonds12

About 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 146701464) has the molecular formula C28H26FNO7S and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID146701464
Molecular FormulaC28H26FNO7S
Molecular Weight539.58 g/mol
Exact Mass539.14
IUPAC Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H26FNO7S/c1-34-24-13-16(7-10-23(24)37-12-11-31)21(32)8-9-22(33)20-14-25(35-2)27(36-3)26(30-20)18-15-38-28-17(18)5-4-6-19(28)29/h4-7,10,13-15,31H,8-9,11-12H2,1-3H3
InChIKeyQVCDREMSWWXLSL-UHFFFAOYSA-N
XLogP5.35
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90043156
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90043862
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxy-2-methoxyethoxy)-3-methoxybenzamide
CID 90044009
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90044086
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90044461
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 90061485
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061498
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061504
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061508
4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
CID 90061516
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061522
2-(7-Fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]pyridine-4-carboxylic acid
CID 90061524

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 146701464) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cc(OC)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is QVCDREMSWWXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO7S/c1-34-24-13-16(7-10-23(24)37-12-11-31)21(32)8-9-22(33)20-14-25(35-2)27(36-3)26(30-20)18-15-38-28-17(18)5-4-6-19(28)29/h4-7,10,13-15,31H,8-9,11-12H2,1-3H3.
What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 539.58 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4,5-dimethoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 146701464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).