1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

C33H28FNO4S — CID 161247684

IUPAC1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C33H28FNO4S/c1-3-16-39-31-15-12-22(19-32(31)38-2)29(36)13-14-30(37)28-18-23(21-8-5-4-6-9-21)17-27(35-28)25-20-40-33-24(25)10-7-11-26(33)34/h4-12,15,17-20H,3,13-14,16H2,1-2H3
InChIKeyMKXANHSALIFVCJ-UHFFFAOYSA-N
MW553.66 g/mol
LogP8.41
Rot. Bonds11

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

1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (PubChem CID 161247684) has the molecular formula C33H28FNO4S and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
PubChem CID161247684
Molecular FormulaC33H28FNO4S
Molecular Weight553.66 g/mol
Exact Mass553.17
IUPAC Name1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C33H28FNO4S/c1-3-16-39-31-15-12-22(19-32(31)38-2)29(36)13-14-30(37)28-18-23(21-8-5-4-6-9-21)17-27(35-28)25-20-40-33-24(25)10-7-11-26(33)34/h4-12,15,17-20H,3,13-14,16H2,1-2H3
InChIKeyMKXANHSALIFVCJ-UHFFFAOYSA-N
XLogP8.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
CID 1821541
[3-Amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl](3,4-dimethoxyphenyl)methanone
CID 4010912
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90043156
N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
CID 90043803
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (CID 161247684) is 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?
The InChIKey is MKXANHSALIFVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FNO4S/c1-3-16-39-31-15-12-22(19-32(31)38-2)29(36)13-14-30(37)28-18-23(21-8-5-4-6-9-21)17-27(35-28)25-20-40-33-24(25)10-7-11-26(33)34/h4-12,15,17-20H,3,13-14,16H2,1-2H3.
What are the key properties of 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?
1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione has a molecular weight of 553.66 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 161247684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).