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

C28H26FNO4S — CID 157121105

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1
InChIInChI=1S/C28H26FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15H,5,10-11H2,1-4H3
InChIKeyZJYIRPZPMVCKEM-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.84
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 157121105) has the molecular formula C28H26FNO4S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
PubChem CID157121105
Molecular FormulaC28H26FNO4S
Molecular Weight491.58 g/mol
Exact Mass491.16
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1
InChIInChI=1S/C28H26FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15H,5,10-11H2,1-4H3
InChIKeyZJYIRPZPMVCKEM-UHFFFAOYSA-N
XLogP6.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 157093163
N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide
CID 144580213
1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 131973643
N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062259
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
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
1-(3,4-dimethoxyphenyl)-4-[2-(7-fluoro-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]-4-hydroxybutan-1-one
CID 157188807
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167601027
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-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061637
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061739

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (CID 157121105) is 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is ZJYIRPZPMVCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO4S/c1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29/h6-9,12-15H,5,10-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 491.58 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 157121105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).