1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

C37H29NO6S — CID 144689399

IUPAC1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
SMILESCc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3sccc3c2)nc1C(=O)CCC(=O)c1ccc2occc2c1
InChIInChI=1S/C37H29NO6S/c1-23-6-15-36(38-37(23)33(42)12-10-31(40)24-7-13-34-26(20-24)16-18-43-34)44-22-28-4-2-3-5-29(28)32(41)11-9-30(39)25-8-14-35-27(21-25)17-19-45-35/h2-8,13-21H,9-12,22H2,1H3
InChIKeyQEIUKERMPZYSCM-UHFFFAOYSA-N
MW615.71 g/mol
LogP8.62
Rot. Bonds13

About 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (PubChem CID 144689399) has the molecular formula C37H29NO6S and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
PubChem CID144689399
Molecular FormulaC37H29NO6S
Molecular Weight615.71 g/mol
Exact Mass615.17
IUPAC Name1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
SMILESCc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3sccc3c2)nc1C(=O)CCC(=O)c1ccc2occc2c1
InChIInChI=1S/C37H29NO6S/c1-23-6-15-36(38-37(23)33(42)12-10-31(40)24-7-13-34-26(20-24)16-18-43-34)44-22-28-4-2-3-5-29(28)32(41)11-9-30(39)25-8-14-35-27(21-25)17-19-45-35/h2-8,13-21H,9-12,22H2,1H3
InChIKeyQEIUKERMPZYSCM-UHFFFAOYSA-N
XLogP8.62
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[2-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123164119
1-[2-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123208206
1-(1-Benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
CID 144689454
3-[4-[4-[6-(7-Fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]propanal
CID 158702919
1-[4-Ethyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-fluoroethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 160349533
1-[6-(7-Fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
CID 161247684
4-Dibenzofuran-4-yl-2,6-di(dibenzothiophen-4-yl)pyridine
CID 58050223
1-(1-Benzothiophen-5-yl)-2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]ethanone
CID 58103488
2-Dibenzofuran-2-yl-6-[8-(6-dibenzofuran-2-yl-2-pyridinyl)dibenzothiophen-2-yl]pyridine
CID 58501560
2-(Furan-2-yl)-4-(4-octoxyphenyl)-6-thiophen-2-ylpyridine
CID 89469282
2-Phenyl-6-[2-(6-phenyl-2-pyridinyl)-[1]benzothiolo[2,3-b][1]benzofuran-9-yl]pyridine
CID 89745066
8-(6-dibenzofuran-2-yl-2-pyridinyl)-N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076153

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (CID 144689399) is 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is Cc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3sccc3c2)nc1C(=O)CCC(=O)c1ccc2occc2c1.
What is the InChIKey of 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The InChIKey is QEIUKERMPZYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO6S/c1-23-6-15-36(38-37(23)33(42)12-10-31(40)24-7-13-34-26(20-24)16-18-43-34)44-22-28-4-2-3-5-29(28)32(41)11-9-30(39)25-8-14-35-27(21-25)17-19-45-35/h2-8,13-21H,9-12,22H2,1H3.
What are the key properties of 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione has a molecular weight of 615.71 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is sourced from PubChem (CID 144689399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).