N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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

C139H174N20O17S5 — CID 158906199

About N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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 158906199) has the molecular formula C139H174N20O17S5 and a molecular weight of 2557.38 g/mol. Its IUPAC name is N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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: 158906199
• Molecular Formula: C139H174N20O17S5
• Molecular Weight: 2557.38 g/mol
• Exact Mass: 2555.20
• IUPAC Name: N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.CC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.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/C31H40N4O4S.C29H36N4O5S.C29H38N4O3S.C26H32N4O2S.C24H28N4O3S/c1-18(36)33-23-10-8-9-19(15-23)25(17-32-29(38)39-31(5,6)7)34-27(37)26-16-21-13-20-14-22(30(2,3)4)11-12-24(20)35-28(21)40-26;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;1-15(31)28-20-7-5-6-16(12-20)22(14-27)29-24(32)23-13-18-10-17-11-19(26(2,3)4)8-9-21(17)30-25(18)33-23;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/h8-10,13,15-16,22,25H,11-12,14,17H2,1-7H3,(H,32,38)(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);5-7,10,12-13,19,22H,8-9,11,14,27H2,1-4H3,(H,28,31)(H,29,32);4-6,9,11-12,17,20H,7-8,10,13,25H2,1-3H3,(H,26,29)/t22?,25-;2*20?,23-;19?,22-;17?,20-/m11111/s1
• InChIKey: JGBONSFONBNIHM-BRMJIUPPSA-N
• XLogP: 28.40
• TPSA: 547.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2557.38
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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 158906199) is N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.CC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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 JGBONSFONBNIHM-BRMJIUPPSA-N. The full InChI is InChI=1S/C31H40N4O4S.C29H36N4O5S.C29H38N4O3S.C26H32N4O2S.C24H28N4O3S/c1-18(36)33-23-10-8-9-19(15-23)25(17-32-29(38)39-31(5,6)7)34-27(37)26-16-21-13-20-14-22(30(2,3)4)11-12-24(20)35-28(21)40-26;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;1-15(31)28-20-7-5-6-16(12-20)22(14-27)29-24(32)23-13-18-10-17-11-19(26(2,3)4)8-9-21(17)30-25(18)33-23;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/h8-10,13,15-16,22,25H,11-12,14,17H2,1-7H3,(H,32,38)(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);5-7,10,12-13,19,22H,8-9,11,14,27H2,1-4H3,(H,28,31)(H,29,32);4-6,9,11-12,17,20H,7-8,10,13,25H2,1-3H3,(H,26,29)/t22?,25-;2*20?,23-;19?,22-;17?,20-/m11111/s1.

What are the key properties of N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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 2557.38 g/mol, XLogP of 28.40, 27 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-acetamidophenyl)-2-aminoethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;N-[(1S)-2-amino-1-(3-nitrophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate;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 158906199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).