1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one

C23H20FNO4S2 — CID 157188807

IUPAC1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one
SMILESCOc1ccc(C(=O)CCC(O)c2csc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FNO4S2/c1-28-20-9-6-13(10-21(20)29-2)18(26)7-8-19(27)17-12-31-23(25-17)15-11-30-22-14(15)4-3-5-16(22)24/h3-6,9-12,19,27H,7-8H2,1-2H3
InChIKeyAPLIDZBQTLNVGQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.88
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one

1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one (PubChem CID 157188807) has the molecular formula C23H20FNO4S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one
PubChem CID157188807
Molecular FormulaC23H20FNO4S2
Molecular Weight457.55 g/mol
Exact Mass457.08
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one
SMILESCOc1ccc(C(=O)CCC(O)c2csc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FNO4S2/c1-28-20-9-6-13(10-21(20)29-2)18(26)7-8-19(27)17-12-31-23(25-17)15-11-30-22-14(15)4-3-5-16(22)24/h3-6,9-12,19,27H,7-8H2,1-2H3
InChIKeyAPLIDZBQTLNVGQ-UHFFFAOYSA-N
XLogP5.88
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-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

Related Compounds

2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]ethanol;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-4-hydroxybutan-1-one
CID 158367990
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-1,3-oxazol-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
CID 90062262
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061739
1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
CID 167676614
2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]ethanol
CID 90043086
(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 159692979
1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 131973643
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061668
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1-methylimidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061989
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061637

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one (CID 157188807) is 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one is COc1ccc(C(=O)CCC(O)c2csc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one?
The InChIKey is APLIDZBQTLNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S2/c1-28-20-9-6-13(10-21(20)29-2)18(26)7-8-19(27)17-12-31-23(25-17)15-11-30-22-14(15)4-3-5-16(22)24/h3-6,9-12,19,27H,7-8H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one?
1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one has a molecular weight of 457.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 157188807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).