[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

C27H27N3O2S — CID 1010337

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1
InChIInChI=1S/C27H27N3O2S/c1-3-32-25-11-7-6-10-24(25)29-14-16-30(17-15-29)27(31)21-18-23(26-13-12-19(2)33-26)28-22-9-5-4-8-20(21)22/h4-13,18H,3,14-17H2,1-2H3
InChIKeyGDNCXTIVDWYDCD-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.63
Rot. Bonds5

About [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (PubChem CID 1010337) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
PubChem CID1010337
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1
InChIInChI=1S/C27H27N3O2S/c1-3-32-25-11-7-6-10-24(25)29-14-16-30(17-15-29)27(31)21-18-23(26-13-12-19(2)33-26)28-22-9-5-4-8-20(21)22/h4-13,18H,3,14-17H2,1-2H3
InChIKeyGDNCXTIVDWYDCD-UHFFFAOYSA-N
XLogP5.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (CID 1010337) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The InChIKey is GDNCXTIVDWYDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-32-25-11-7-6-10-24(25)29-14-16-30(17-15-29)27(31)21-18-23(26-13-12-19(2)33-26)28-22-9-5-4-8-20(21)22/h4-13,18H,3,14-17H2,1-2H3.
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone has a molecular weight of 457.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 1010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).