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

C34H40N2O3S — CID 20666870

IUPAC[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(C)ccc23)cc1OC
InChIInChI=1S/C34H40N2O3S/c1-5-35(6-2)23-27-11-10-26(22-30(27)38-4)33(37)32-29-16-9-24(3)21-31(29)40-34(32)25-12-14-28(15-13-25)39-20-19-36-17-7-8-18-36/h9-16,21-22H,5-8,17-20,23H2,1-4H3
InChIKeyLROMLOKORBCMHP-UHFFFAOYSA-N
MW556.77 g/mol
LogP7.43
Rot. Bonds12

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

[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (PubChem CID 20666870) has the molecular formula C34H40N2O3S and a molecular weight of 556.77 g/mol. Its IUPAC name is [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
PubChem CID20666870
Molecular FormulaC34H40N2O3S
Molecular Weight556.77 g/mol
Exact Mass556.28
IUPAC Name[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
SMILESCCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(C)ccc23)cc1OC
InChIInChI=1S/C34H40N2O3S/c1-5-35(6-2)23-27-11-10-26(22-30(27)38-4)33(37)32-29-16-9-24(3)21-31(29)40-34(32)25-12-14-28(15-13-25)39-20-19-36-17-7-8-18-36/h9-16,21-22H,5-8,17-20,23H2,1-4H3
InChIKeyLROMLOKORBCMHP-UHFFFAOYSA-N
XLogP7.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
CID 20666855
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082

Frequently Asked Questions

What is the IUPAC name of [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone (CID 20666870) is [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(C)ccc23)cc1OC.
What is the InChIKey of [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is LROMLOKORBCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3S/c1-5-35(6-2)23-27-11-10-26(22-30(27)38-4)33(37)32-29-16-9-24(3)21-31(29)40-34(32)25-12-14-28(15-13-25)39-20-19-36-17-7-8-18-36/h9-16,21-22H,5-8,17-20,23H2,1-4H3.
What are the key properties of [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone?
[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 556.77 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 20666870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).