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

C35H41NO4S — CID 143267775

IUPAC(2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1cc(-c2c(C[C@@H](O)CCC)cc(-c3c(CC(O)CC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C35H41NO4S/c1-4-7-27(38)19-24-20-31(34-22(18-26(37)6-3)9-10-32-29(34)13-16-41-32)35-30(12-15-40-35)33(24)23-11-14-36-25(17-23)21-28(39)8-5-2/h9-17,20,26-28,37-39H,4-8,18-19,21H2,1-3H3/t26?,27-,28?/m0/s1
InChIKeyLGFWRSBEUMZGKK-XLQDAESGSA-N
MW571.78 g/mol
LogP8.10
Rot. Bonds13

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

(2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol (PubChem CID 143267775) has the molecular formula C35H41NO4S and a molecular weight of 571.78 g/mol. Its IUPAC name is (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol
PubChem CID143267775
Molecular FormulaC35H41NO4S
Molecular Weight571.78 g/mol
Exact Mass571.28
IUPAC Name(2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1cc(-c2c(C[C@@H](O)CCC)cc(-c3c(CC(O)CC)ccc4sccc34)c3occc23)ccn1
InChIInChI=1S/C35H41NO4S/c1-4-7-27(38)19-24-20-31(34-22(18-26(37)6-3)9-10-32-29(34)13-16-41-32)35-30(12-15-40-35)33(24)23-11-14-36-25(17-23)21-28(39)8-5-2/h9-17,20,26-28,37-39H,4-8,18-19,21H2,1-3H3/t26?,27-,28?/m0/s1
InChIKeyLGFWRSBEUMZGKK-XLQDAESGSA-N
XLogP8.10
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-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 (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol?
The IUPAC name of (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol (CID 143267775) is (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol.
What is the SMILES notation for (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol?
The canonical SMILES for (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol is CCCC(O)Cc1cc(-c2c(C[C@@H](O)CCC)cc(-c3c(CC(O)CC)ccc4sccc34)c3occc23)ccn1.
What is the InChIKey of (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol?
The InChIKey is LGFWRSBEUMZGKK-XLQDAESGSA-N. The full InChI is InChI=1S/C35H41NO4S/c1-4-7-27(38)19-24-20-31(34-22(18-26(37)6-3)9-10-32-29(34)13-16-41-32)35-30(12-15-40-35)33(24)23-11-14-36-25(17-23)21-28(39)8-5-2/h9-17,20,26-28,37-39H,4-8,18-19,21H2,1-3H3/t26?,27-,28?/m0/s1.
What are the key properties of (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol?
(2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol has a molecular weight of 571.78 g/mol, XLogP of 8.10, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-[5-(2-hydroxybutyl)-1-benzothiophen-4-yl]-4-[2-(2-hydroxypentyl)-4-pyridinyl]-1-benzofuran-5-yl]pentan-2-ol is sourced from PubChem (CID 143267775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).