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

C28H25F2NO4S — CID 149105680

IUPAC1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OCCF)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C28H25F2NO4S/c1-3-17-13-22(20-16-36-28-19(20)5-4-6-21(28)30)31-23(14-17)25(33)9-8-24(32)18-7-10-26(35-12-11-29)27(15-18)34-2/h4-7,10,13-16H,3,8-9,11-12H2,1-2H3
InChIKeyQVPNVHFQTNVXRI-UHFFFAOYSA-N
MW509.57 g/mol
LogP6.87
Rot. Bonds11

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

1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 149105680) has the molecular formula C28H25F2NO4S and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID149105680
Molecular FormulaC28H25F2NO4S
Molecular Weight509.57 g/mol
Exact Mass509.15
IUPAC Name1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OCCF)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C28H25F2NO4S/c1-3-17-13-22(20-16-36-28-19(20)5-4-6-21(28)30)31-23(14-17)25(33)9-8-24(32)18-7-10-26(35-12-11-29)27(15-18)34-2/h4-7,10,13-16H,3,8-9,11-12H2,1-2H3
InChIKeyQVPNVHFQTNVXRI-UHFFFAOYSA-N
XLogP6.87
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061508

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 149105680) is 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione is CCc1cc(C(=O)CCC(=O)c2ccc(OCCF)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is QVPNVHFQTNVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4S/c1-3-17-13-22(20-16-36-28-19(20)5-4-6-21(28)30)31-23(14-17)25(33)9-8-24(32)18-7-10-26(35-12-11-29)27(15-18)34-2/h4-7,10,13-16H,3,8-9,11-12H2,1-2H3.
What are the key properties of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 509.57 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 149105680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).