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

C27H23F2NO5S — CID 158903751

IUPAC1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF
InChIInChI=1S/C27H23F2NO5S/c1-33-24-11-7-20(30-26(24)18-15-36-27-17(18)4-3-5-19(27)29)22(32)9-8-21(31)16-6-10-23(35-13-12-28)25(14-16)34-2/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3
InChIKeyJFTUETBGEFUZRL-UHFFFAOYSA-N
MW511.55 g/mol
LogP6.31
Rot. Bonds11

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 158903751) has the molecular formula C27H23F2NO5S and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID158903751
Molecular FormulaC27H23F2NO5S
Molecular Weight511.55 g/mol
Exact Mass511.13
IUPAC Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF
InChIInChI=1S/C27H23F2NO5S/c1-33-24-11-7-20(30-26(24)18-15-36-27-17(18)4-3-5-19(27)29)22(32)9-8-21(31)16-6-10-23(35-13-12-28)25(14-16)34-2/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3
InChIKeyJFTUETBGEFUZRL-UHFFFAOYSA-N
XLogP6.31
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925749
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-oxoethyl]-3,4-dimethoxybenzamide
CID 90061480
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-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061505
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 158903751) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF.
What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is JFTUETBGEFUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5S/c1-33-24-11-7-20(30-26(24)18-15-36-27-17(18)4-3-5-19(27)29)22(32)9-8-21(31)16-6-10-23(35-13-12-28)25(14-16)34-2/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3.
What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 511.55 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 158903751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).