azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C27H38ClN5O4S — CID 159906364

IUPACazane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.CCl.N
InChIInChI=1S/C26H32N4O4S.CH3Cl.H3N/c1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-2;/h5-7,9-11,18H,4,8,12-17H2,1-3H3;1H3;1H3
InChIKeyXLCMNHYAUKLXIA-UHFFFAOYSA-N
MW564.15 g/mol
LogP4.17
Rot. Bonds8

About azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 159906364) has the molecular formula C27H38ClN5O4S and a molecular weight of 564.15 g/mol. Its IUPAC name is azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameazane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID159906364
Molecular FormulaC27H38ClN5O4S
Molecular Weight564.15 g/mol
Exact Mass563.23
IUPAC Nameazane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.CCl.N
InChIInChI=1S/C26H32N4O4S.CH3Cl.H3N/c1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-2;/h5-7,9-11,18H,4,8,12-17H2,1-3H3;1H3;1H3
InChIKeyXLCMNHYAUKLXIA-UHFFFAOYSA-N
XLogP4.17
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.15
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 159752022
azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 159723981
ethyl 1,6-dimethyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 160776504
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081937
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
CID 142188077
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
CID 23543967
ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 162010756
bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
CID 159885058
ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 142188022

Frequently Asked Questions

What is the IUPAC name of azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 159906364) is azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.CCl.N.
What is the InChIKey of azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is XLCMNHYAUKLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S.CH3Cl.H3N/c1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-2;/h5-7,9-11,18H,4,8,12-17H2,1-3H3;1H3;1H3.
What are the key properties of azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 564.15 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 159906364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).