ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate

C21H21N3O3S — CID 35508684

IUPACethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)16-14-18(19-8-5-13-28-19)22-17-7-4-3-6-15(16)17/h3-8,13-14H,2,9-12H2,1H3
InChIKeySZOSAMDFIAITTO-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.88
Rot. Bonds3

About ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate (PubChem CID 35508684) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
PubChem CID35508684
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)16-14-18(19-8-5-13-28-19)22-17-7-4-3-6-15(16)17/h3-8,13-14H,2,9-12H2,1H3
InChIKeySZOSAMDFIAITTO-UHFFFAOYSA-N
XLogP3.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(methylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 119559767
cyclobutyl-[4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 56510738
[4-(methylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119559766
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 4584269
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 119621650
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 42470155
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119538448
ethyl 2-(diethylamino)-3-oxo-3-(2-thiophen-2-ylquinolin-4-yl)propanoate
CID 594222
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 55314280
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate (CID 35508684) is ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1.
What is the InChIKey of ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is SZOSAMDFIAITTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)16-14-18(19-8-5-13-28-19)22-17-7-4-3-6-15(16)17/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 35508684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).