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

C36H43NO4S — CID 143267636

IUPAC1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1cc(-c2c(CC(O)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C36H43NO4S/c1-4-7-27(38)19-23-10-11-33-30(14-17-42-33)35(23)32-21-25(20-28(39)8-5-2)34(31-13-16-41-36(31)32)24-12-15-37-26(18-24)22-29(40)9-6-3/h10-18,21,27-29,38-40H,4-9,19-20,22H2,1-3H3
InChIKeyYXTDEPYEVGHAQW-UHFFFAOYSA-N
MW585.81 g/mol
LogP8.49
Rot. Bonds14

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

1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol (PubChem CID 143267636) has the molecular formula C36H43NO4S and a molecular weight of 585.81 g/mol. Its IUPAC name is 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol
PubChem CID143267636
Molecular FormulaC36H43NO4S
Molecular Weight585.81 g/mol
Exact Mass585.29
IUPAC Name1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1cc(-c2c(CC(O)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C36H43NO4S/c1-4-7-27(38)19-23-10-11-33-30(14-17-42-33)35(23)32-21-25(20-28(39)8-5-2)34(31-13-16-41-36(31)32)24-12-15-37-26(18-24)22-29(40)9-6-3/h10-18,21,27-29,38-40H,4-9,19-20,22H2,1-3H3
InChIKeyYXTDEPYEVGHAQW-UHFFFAOYSA-N
XLogP8.49
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol?
The IUPAC name of 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol (CID 143267636) is 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol.
What is the SMILES notation for 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol?
The canonical SMILES for 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol is CCCC(O)Cc1cc(-c2c(CC(O)CCC)cc(-c3c(CC(O)CCC)ccc4sccc34)c3occc23)ccn1.
What is the InChIKey of 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol?
The InChIKey is YXTDEPYEVGHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO4S/c1-4-7-27(38)19-23-10-11-33-30(14-17-42-33)35(23)32-21-25(20-28(39)8-5-2)34(31-13-16-41-36(31)32)24-12-15-37-26(18-24)22-29(40)9-6-3/h10-18,21,27-29,38-40H,4-9,19-20,22H2,1-3H3.
What are the key properties of 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol?
1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol has a molecular weight of 585.81 g/mol, XLogP of 8.49, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-hydroxypentyl)-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-7-yl]-1-benzothiophen-5-yl]pentan-2-ol is sourced from PubChem (CID 143267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).