N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate

C140H166N24O15S5 — CID 158967243

About N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate

N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate (PubChem CID 158967243) has the molecular formula C140H166N24O15S5 and a molecular weight of 2585.36 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate
• PubChem CID: 158967243
• Molecular Formula: C140H166N24O15S5
• Molecular Weight: 2585.36 g/mol
• Exact Mass: 2583.16
• IUPAC Name: N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate
• SMILES: CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2C1.CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2C1.CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc([N+](=O)[O-])c4)cc3cc2C1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/2C29H32N6O2S.C29H36N4O5S.C29H38N4O3S.C24H28N4O3S/c2*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(39-26(19)32-22)25(34)31-23(16-30-27(35)38-29(4,5)6)17-8-7-9-21(14-17)33(36)37;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(32-23(16)27-19)22(29)26-20(13-25)14-5-4-6-18(11-14)28(30)31/h2*4-6,9-11,13-14,16,20,23H,7-8,12,15,30H2,1-3H3,(H,33,36)(H,34,37);7-9,12,14-15,20,23H,10-11,13,16H2,1-6H3,(H,30,35)(H,31,34);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);4-6,9,11-12,17,20H,7-8,10,13,25H2,1-3H3,(H,26,29)/t4*20?,23-;17?,20-/m11111/s1
• InChIKey: JNIYYEZPXLEIMW-KDBDDEDGSA-N
• XLogP: 27.00
• TPSA: 586.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.36
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?

The IUPAC name of N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate (CID 158967243) is N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?

The canonical SMILES for N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2C1.CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2C1.CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc([N+](=O)[O-])c4)cc3cc2C1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?

The InChIKey is JNIYYEZPXLEIMW-KDBDDEDGSA-N. The full InChI is InChI=1S/2C29H32N6O2S.C29H36N4O5S.C29H38N4O3S.C24H28N4O3S/c2*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(39-26(19)32-22)25(34)31-23(16-30-27(35)38-29(4,5)6)17-8-7-9-21(14-17)33(36)37;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(32-23(16)27-19)22(29)26-20(13-25)14-5-4-6-18(11-14)28(30)31/h2*4-6,9-11,13-14,16,20,23H,7-8,12,15,30H2,1-3H3,(H,33,36)(H,34,37);7-9,12,14-15,20,23H,10-11,13,16H2,1-6H3,(H,30,35)(H,31,34);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);4-6,9,11-12,17,20H,7-8,10,13,25H2,1-3H3,(H,26,29)/t4*20?,23-;17?,20-/m11111/s1.

What are the key properties of N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate?

N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate has a molecular weight of 2585.36 g/mol, XLogP of 27.00, 28 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;bis(N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide);tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;tert-butyl N-[(2S)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(3-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 158967243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).