tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride

C108H125Cl4N18O24PS — CID 158880602

IUPACtert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.CCOC(=O)C=O.CCOC(=O)c1ccc(N)c(N)c1.CCOC(=O)c1ccc2c(c1)N=CC(=O)C2.CCOC(=O)c1ccc2nc(Cl)cnc2c1.CCOC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C34H39N5O5S.C20H26N4O4.C18H22N4O4.C12H11NO3.C11H9ClN2O2.C9H12N2O2.C4H6O3.Cl3OP/c1-33(2,3)43-31(41)37-25-11-10-23(29-8-7-17-45-29)18-24(25)20-28(40)22-9-12-26-27(19-22)35-21-30(36-26)38-13-15-39(16-14-38)32(42)44-34(4,5)6;1-5-27-18(25)14-6-7-15-16(12-14)21-13-17(22-15)23-8-10-24(11-9-23)19(26)28-20(2,3)4;1-18(2,3)26-17(25)22-8-6-21(7-9-22)15-11-19-14-10-12(16(23)24)4-5-13(14)20-15;1-2-16-12(15)9-4-3-8-5-10(14)7-13-11(8)6-9;1-2-16-11(15)7-3-4-8-9(5-7)13-6-10(12)14-8;1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-7-4(6)3-5;1-5(2,3)4/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,37,41);6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H,23,24);3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3;3-5H,2,10-11H2,1H3;3H,2H2,1H3;
InChIKeyJCZDXZDNQDOVMT-UHFFFAOYSA-N
MW2264.14 g/mol
LogP20.17
Rot. Bonds19

About tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride

tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride (PubChem CID 158880602) has the molecular formula C108H125Cl4N18O24PS and a molecular weight of 2264.14 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride
PubChem CID158880602
Molecular FormulaC108H125Cl4N18O24PS
Molecular Weight2264.14 g/mol
Exact Mass2260.73
IUPAC Nametert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.CCOC(=O)C=O.CCOC(=O)c1ccc(N)c(N)c1.CCOC(=O)c1ccc2c(c1)N=CC(=O)C2.CCOC(=O)c1ccc2nc(Cl)cnc2c1.CCOC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C34H39N5O5S.C20H26N4O4.C18H22N4O4.C12H11NO3.C11H9ClN2O2.C9H12N2O2.C4H6O3.Cl3OP/c1-33(2,3)43-31(41)37-25-11-10-23(29-8-7-17-45-29)18-24(25)20-28(40)22-9-12-26-27(19-22)35-21-30(36-26)38-13-15-39(16-14-38)32(42)44-34(4,5)6;1-5-27-18(25)14-6-7-15-16(12-14)21-13-17(22-15)23-8-10-24(11-9-23)19(26)28-20(2,3)4;1-18(2,3)26-17(25)22-8-6-21(7-9-22)15-11-19-14-10-12(16(23)24)4-5-13(14)20-15;1-2-16-12(15)9-4-3-8-5-10(14)7-13-11(8)6-9;1-2-16-11(15)7-3-4-8-9(5-7)13-6-10(12)14-8;1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-7-4(6)3-5;1-5(2,3)4/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,37,41);6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H,23,24);3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3;3-5H,2,10-11H2,1H3;3H,2H2,1H3;
InChIKeyJCZDXZDNQDOVMT-UHFFFAOYSA-N
XLogP20.17
TPSA541.27 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.14
LogP ≤ 520.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride?
The IUPAC name of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride (CID 158880602) is tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride.
What is the SMILES notation for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride?
The canonical SMILES for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride is CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.CCOC(=O)C=O.CCOC(=O)c1ccc(N)c(N)c1.CCOC(=O)c1ccc2c(c1)N=CC(=O)C2.CCOC(=O)c1ccc2nc(Cl)cnc2c1.CCOC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride?
The InChIKey is JCZDXZDNQDOVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S.C20H26N4O4.C18H22N4O4.C12H11NO3.C11H9ClN2O2.C9H12N2O2.C4H6O3.Cl3OP/c1-33(2,3)43-31(41)37-25-11-10-23(29-8-7-17-45-29)18-24(25)20-28(40)22-9-12-26-27(19-22)35-21-30(36-26)38-13-15-39(16-14-38)32(42)44-34(4,5)6;1-5-27-18(25)14-6-7-15-16(12-14)21-13-17(22-15)23-8-10-24(11-9-23)19(26)28-20(2,3)4;1-18(2,3)26-17(25)22-8-6-21(7-9-22)15-11-19-14-10-12(16(23)24)4-5-13(14)20-15;1-2-16-12(15)9-4-3-8-5-10(14)7-13-11(8)6-9;1-2-16-11(15)7-3-4-8-9(5-7)13-6-10(12)14-8;1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-7-4(6)3-5;1-5(2,3)4/h7-12,17-19,21H,13-16,20H2,1-6H3,(H,37,41);6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H,23,24);3-4,6-7H,2,5H2,1H3;3-6H,2H2,1H3;3-5H,2,10-11H2,1H3;3H,2H2,1H3;.
What are the key properties of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride?
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride has a molecular weight of 2264.14 g/mol, XLogP of 20.17, 19 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride is sourced from PubChem (CID 158880602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).