2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol

C37H45NO4S — CID 143267776

IUPAC2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol
SMILESCCCC(O)Cc1cc(-c2c(CC(CO)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C37H45NO4S/c1-4-7-24(23-39)18-27-21-33(36-25(20-29(40)8-5-2)10-11-34-31(36)14-17-43-34)37-32(13-16-42-37)35(27)26-12-15-38-28(19-26)22-30(41)9-6-3/h10-17,19,21,24,29-30,39-41H,4-9,18,20,22-23H2,1-3H3
InChIKeyBKRRAOSIIIWFBO-UHFFFAOYSA-N
MW599.84 g/mol
LogP8.73
Rot. Bonds15

About 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol

2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol (PubChem CID 143267776) has the molecular formula C37H45NO4S and a molecular weight of 599.84 g/mol. Its IUPAC name is 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol.

Molecular Properties

Compound Name2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol
PubChem CID143267776
Molecular FormulaC37H45NO4S
Molecular Weight599.84 g/mol
Exact Mass599.31
IUPAC Name2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol
SMILESCCCC(O)Cc1cc(-c2c(CC(CO)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C37H45NO4S/c1-4-7-24(23-39)18-27-21-33(36-25(20-29(40)8-5-2)10-11-34-31(36)14-17-43-34)37-32(13-16-42-37)35(27)26-12-15-38-28(19-26)22-30(41)9-6-3/h10-17,19,21,24,29-30,39-41H,4-9,18,20,22-23H2,1-3H3
InChIKeyBKRRAOSIIIWFBO-UHFFFAOYSA-N
XLogP8.73
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol?
The IUPAC name of 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol (CID 143267776) is 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol.
What is the SMILES notation for 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol?
The canonical SMILES for 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol is CCCC(O)Cc1cc(-c2c(CC(CO)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1.
What is the InChIKey of 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol?
The InChIKey is BKRRAOSIIIWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO4S/c1-4-7-24(23-39)18-27-21-33(36-25(20-29(40)8-5-2)10-11-34-31(36)14-17-43-34)37-32(13-16-42-37)35(27)26-12-15-38-28(19-26)22-30(41)9-6-3/h10-17,19,21,24,29-30,39-41H,4-9,18,20,22-23H2,1-3H3.
What are the key properties of 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol?
2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol has a molecular weight of 599.84 g/mol, XLogP of 8.73, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[5-(2-hydroxypentyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]methyl]pentan-1-ol is sourced from PubChem (CID 143267776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).