[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C27H26BrN3O2S — CID 4505849

IUPAC[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c3cc(Br)ccc3n2)s1
InChIInChI=1S/C27H26BrN3O2S/c1-3-19-9-11-26(34-19)23-17-21(20-16-18(28)8-10-22(20)29-23)27(32)31-14-12-30(13-15-31)24-6-4-5-7-25(24)33-2/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyLDKJTDLIBZQAHP-UHFFFAOYSA-N
MW536.50 g/mol
LogP6.26
Rot. Bonds5

About [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4505849) has the molecular formula C27H26BrN3O2S and a molecular weight of 536.50 g/mol. Its IUPAC name is [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID4505849
Molecular FormulaC27H26BrN3O2S
Molecular Weight536.50 g/mol
Exact Mass535.09
IUPAC Name[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c3cc(Br)ccc3n2)s1
InChIInChI=1S/C27H26BrN3O2S/c1-3-19-9-11-26(34-19)23-17-21(20-16-18(28)8-10-22(20)29-23)27(32)31-14-12-30(13-15-31)24-6-4-5-7-25(24)33-2/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyLDKJTDLIBZQAHP-UHFFFAOYSA-N
XLogP6.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1022888
[2-(4-ethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3554779
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5055411
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4244399
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 4505849) is [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c3cc(Br)ccc3n2)s1.
What is the InChIKey of [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is LDKJTDLIBZQAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2S/c1-3-19-9-11-26(34-19)23-17-21(20-16-18(28)8-10-22(20)29-23)27(32)31-14-12-30(13-15-31)24-6-4-5-7-25(24)33-2/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 536.50 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4505849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).