[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C33H35FN2O4S — CID 21182678

IUPAC[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(O)c(F)cc12
InChIInChI=1S/C33H35FN2O4S/c34-28-21-27-30(22-29(28)37)41-33(24-7-11-26(12-8-24)40-20-18-36-15-3-4-16-36)31(27)32(38)23-5-9-25(10-6-23)39-19-17-35-13-1-2-14-35/h5-12,21-22,37H,1-4,13-20H2
InChIKeyUCIQPQJHENJYKG-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.59
Rot. Bonds11

About [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 21182678) has the molecular formula C33H35FN2O4S and a molecular weight of 574.72 g/mol. Its IUPAC name is [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID21182678
Molecular FormulaC33H35FN2O4S
Molecular Weight574.72 g/mol
Exact Mass574.23
IUPAC Name[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(O)c(F)cc12
InChIInChI=1S/C33H35FN2O4S/c34-28-21-27-30(22-29(28)37)41-33(24-7-11-26(12-8-24)40-20-18-36-15-3-4-16-36)31(27)32(38)23-5-9-25(10-6-23)39-19-17-35-13-1-2-14-35/h5-12,21-22,37H,1-4,13-20H2
InChIKeyUCIQPQJHENJYKG-UHFFFAOYSA-N
XLogP6.59
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 21182683
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-[2-(2-iodopyrrolidin-1-yl)ethoxy]phenyl]methanone
CID 70255231
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 21182678) is [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(O)c(F)cc12.
What is the InChIKey of [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is UCIQPQJHENJYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O4S/c34-28-21-27-30(22-29(28)37)41-33(24-7-11-26(12-8-24)40-20-18-36-15-3-4-16-36)31(27)32(38)23-5-9-25(10-6-23)39-19-17-35-13-1-2-14-35/h5-12,21-22,37H,1-4,13-20H2.
What are the key properties of [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 574.72 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 21182678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).