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

C33H35ClN2O3S — CID 10745716

IUPAC[6-chloro-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(Cl)ccc12
InChIInChI=1S/C33H35ClN2O3S/c34-26-9-14-29-30(23-26)40-33(25-7-12-28(13-8-25)39-22-20-36-17-3-4-18-36)31(29)32(37)24-5-10-27(11-6-24)38-21-19-35-15-1-2-16-35/h5-14,23H,1-4,15-22H2
InChIKeyVFIJQNVYQPUYLU-UHFFFAOYSA-N
MW575.17 g/mol
LogP7.40
Rot. Bonds11

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

[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 10745716) has the molecular formula C33H35ClN2O3S and a molecular weight of 575.17 g/mol. Its IUPAC name is [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID10745716
Molecular FormulaC33H35ClN2O3S
Molecular Weight575.17 g/mol
Exact Mass574.21
IUPAC Name[6-chloro-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(Cl)ccc12
InChIInChI=1S/C33H35ClN2O3S/c34-26-9-14-29-30(23-26)40-33(25-7-12-28(13-8-25)39-22-20-36-17-3-4-18-36)31(29)32(37)24-5-10-27(11-6-24)38-21-19-35-15-1-2-16-35/h5-14,23H,1-4,15-22H2
InChIKeyVFIJQNVYQPUYLU-UHFFFAOYSA-N
XLogP7.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.17
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 18357247
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 21182678
[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
N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
CID 22001278
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 10745716) is [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-chloro-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(Cl)ccc12.
What is the InChIKey of [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is VFIJQNVYQPUYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN2O3S/c34-26-9-14-29-30(23-26)40-33(25-7-12-28(13-8-25)39-22-20-36-17-3-4-18-36)31(29)32(37)24-5-10-27(11-6-24)38-21-19-35-15-1-2-16-35/h5-14,23H,1-4,15-22H2.
What are the key properties of [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 575.17 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10745716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).