N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid

C121H128N22O12S4 — CID 159572785

About N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid

N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid (PubChem CID 159572785) has the molecular formula C121H128N22O12S4 and a molecular weight of 2210.76 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid
• PubChem CID: 159572785
• Molecular Formula: C121H128N22O12S4
• Molecular Weight: 2210.76 g/mol
• Exact Mass: 2208.90
• IUPAC Name: N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(N)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2cnccn2)c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(N)c4)cc3cc2c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2c1.O=C(O)c1cnccn1
• InChI: InChI=1S/C34H36N6O4S.C29H28N6O2S.C29H34N4O3S.C24H26N4OS.C5H4N2O2/c1-33(2,3)23-10-11-25-21(15-23)14-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-8-7-9-24(16-20)38-29(41)27-18-35-12-13-36-27;1-29(2,3)20-7-8-22-18(12-20)11-19-14-25(38-28(19)35-22)27(37)34-23(15-30)17-5-4-6-21(13-17)33-26(36)24-16-31-9-10-32-24;1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6;1-24(2,3)17-7-8-19-15(10-17)9-16-12-21(30-23(16)28-19)22(29)27-20(13-25)14-5-4-6-18(26)11-14;8-5(9)4-3-6-1-2-7-4/h7-18,26H,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42);4-14,16,23H,15,30H2,1-3H3,(H,33,36)(H,34,37);7-15,23H,16,30H2,1-6H3,(H,31,35)(H,32,34);4-12,20H,13,25-26H2,1-3H3,(H,27,29);1-3H,(H,8,9)/t26-;2*23-;20-;/m1111./s1
• InChIKey: MIALOANAZYZNKY-MNSUQPIMSA-N
• XLogP: 23.26
• TPSA: 521.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.76
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid?

The IUPAC name of N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid (CID 159572785) is N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid?

The canonical SMILES for N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(N)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2cnccn2)c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(N)c4)cc3cc2c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2c1.O=C(O)c1cnccn1.

What is the InChIKey of N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid?

The InChIKey is MIALOANAZYZNKY-MNSUQPIMSA-N. The full InChI is InChI=1S/C34H36N6O4S.C29H28N6O2S.C29H34N4O3S.C24H26N4OS.C5H4N2O2/c1-33(2,3)23-10-11-25-21(15-23)14-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-8-7-9-24(16-20)38-29(41)27-18-35-12-13-36-27;1-29(2,3)20-7-8-22-18(12-20)11-19-14-25(38-28(19)35-22)27(37)34-23(15-30)17-5-4-6-21(13-17)33-26(36)24-16-31-9-10-32-24;1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6;1-24(2,3)17-7-8-19-15(10-17)9-16-12-21(30-23(16)28-19)22(29)27-20(13-25)14-5-4-6-18(26)11-14;8-5(9)4-3-6-1-2-7-4/h7-18,26H,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42);4-14,16,23H,15,30H2,1-3H3,(H,33,36)(H,34,37);7-15,23H,16,30H2,1-6H3,(H,31,35)(H,32,34);4-12,20H,13,25-26H2,1-3H3,(H,27,29);1-3H,(H,8,9)/t26-;2*23-;20-;/m1111./s1.

What are the key properties of N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid?

N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid has a molecular weight of 2210.76 g/mol, XLogP of 23.26, 23 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate;pyrazine-2-carboxylic acid is sourced from PubChem (CID 159572785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).