2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate

C120H125ClN10O20S2 — CID 161261400

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate
SMILESCOC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.COC(=O)c1ccc2ncccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc2n1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc2n1.COCCCc1ccc2cc(C(=O)O)ccc2n1.COCCCc1ccc2cc(C(=O)OC)ccc2n1.COCCN.O
InChIInChI=1S/C30H32N2O4S.C25H24N2O2S.C15H17NO3.C14H15NO3.C11H8ClNO2.2C11H9NO2.C3H9NO.H2O/c1-30(2,3)36-29(34)32-26-14-11-22(28-8-6-16-37-28)18-23(26)19-27(33)21-10-13-25-20(17-21)9-12-24(31-25)7-5-15-35-4;1-29-12-2-4-21-9-6-17-14-18(8-11-23(17)27-21)24(28)16-20-15-19(7-10-22(20)26)25-5-3-13-30-25;1-18-9-3-4-13-7-5-11-10-12(15(17)19-2)6-8-14(11)16-13;1-18-8-2-3-12-6-4-10-9-11(14(16)17)5-7-13(10)15-12;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;2*1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5-3-2-4;/h6,8-14,16-18H,5,7,15,19H2,1-4H3,(H,32,34);3,5-11,13-15H,2,4,12,16,26H2,1H3;5-8,10H,3-4,9H2,1-2H3;4-7,9H,2-3,8H2,1H3,(H,16,17);2-6H,1H3;2*2-7H,1H3;2-4H2,1H3;1H2
InChIKeyWVGQHTNQCAZLQT-UHFFFAOYSA-N
MW2126.96 g/mol
LogP23.46
Rot. Bonds32

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate (PubChem CID 161261400) has the molecular formula C120H125ClN10O20S2 and a molecular weight of 2126.96 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate
PubChem CID161261400
Molecular FormulaC120H125ClN10O20S2
Molecular Weight2126.96 g/mol
Exact Mass2124.82
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate
SMILESCOC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.COC(=O)c1ccc2ncccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc2n1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc2n1.COCCCc1ccc2cc(C(=O)O)ccc2n1.COCCCc1ccc2cc(C(=O)OC)ccc2n1.COCCN.O
InChIInChI=1S/C30H32N2O4S.C25H24N2O2S.C15H17NO3.C14H15NO3.C11H8ClNO2.2C11H9NO2.C3H9NO.H2O/c1-30(2,3)36-29(34)32-26-14-11-22(28-8-6-16-37-28)18-23(26)19-27(33)21-10-13-25-20(17-21)9-12-24(31-25)7-5-15-35-4;1-29-12-2-4-21-9-6-17-14-18(8-11-23(17)27-21)24(28)16-20-15-19(7-10-22(20)26)25-5-3-13-30-25;1-18-9-3-4-13-7-5-11-10-12(15(17)19-2)6-8-14(11)16-13;1-18-8-2-3-12-6-4-10-9-11(14(16)17)5-7-13(10)15-12;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;2*1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5-3-2-4;/h6,8-14,16-18H,5,7,15,19H2,1-4H3,(H,32,34);3,5-11,13-15H,2,4,12,16,26H2,1H3;5-8,10H,3-4,9H2,1-2H3;4-7,9H,2-3,8H2,1H3,(H,16,17);2-6H,1H3;2*2-7H,1H3;2-4H2,1H3;1H2
InChIKeyWVGQHTNQCAZLQT-UHFFFAOYSA-N
XLogP23.46
TPSA434.89 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.96
LogP ≤ 523.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate (CID 161261400) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate is COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.COC(=O)c1ccc2ncccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc2n1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc2n1.COCCCc1ccc2cc(C(=O)O)ccc2n1.COCCCc1ccc2cc(C(=O)OC)ccc2n1.COCCN.O.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate?
The InChIKey is WVGQHTNQCAZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S.C25H24N2O2S.C15H17NO3.C14H15NO3.C11H8ClNO2.2C11H9NO2.C3H9NO.H2O/c1-30(2,3)36-29(34)32-26-14-11-22(28-8-6-16-37-28)18-23(26)19-27(33)21-10-13-25-20(17-21)9-12-24(31-25)7-5-15-35-4;1-29-12-2-4-21-9-6-17-14-18(8-11-23(17)27-21)24(28)16-20-15-19(7-10-22(20)26)25-5-3-13-30-25;1-18-9-3-4-13-7-5-11-10-12(15(17)19-2)6-8-14(11)16-13;1-18-8-2-3-12-6-4-10-9-11(14(16)17)5-7-13(10)15-12;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;2*1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5-3-2-4;/h6,8-14,16-18H,5,7,15,19H2,1-4H3,(H,32,34);3,5-11,13-15H,2,4,12,16,26H2,1H3;5-8,10H,3-4,9H2,1-2H3;4-7,9H,2-3,8H2,1H3,(H,16,17);2-6H,1H3;2*2-7H,1H3;2-4H2,1H3;1H2.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate has a molecular weight of 2126.96 g/mol, XLogP of 23.46, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(3-methoxypropyl)quinolin-6-yl]ethanone;tert-butyl N-[2-[2-[2-(3-methoxypropyl)quinolin-6-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;2-methoxyethanamine;2-(3-methoxypropyl)quinoline-6-carboxylic acid;methyl 2-chloroquinoline-6-carboxylate;methyl 2-(3-methoxypropyl)quinoline-6-carboxylate;bis(methyl quinoline-6-carboxylate);hydrate is sourced from PubChem (CID 161261400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).