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

C63H68N14O7S2 — CID 160955742

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

N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (PubChem CID 160955742) has the molecular formula C63H68N14O7S2 and a molecular weight of 1197.46 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
• PubChem CID: 160955742
• Molecular Formula: C63H68N14O7S2
• Molecular Weight: 1197.46 g/mol
• Exact Mass: 1196.48
• IUPAC Name: N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(N)c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2c1.Nc1nccnc1C(=O)O
• InChI: InChI=1S/C29H29N7O2S.C29H34N4O3S.C5H5N3O2/c1-29(2,3)19-7-8-21-17(12-19)11-18-14-23(39-28(18)36-21)26(37)35-22(15-30)16-5-4-6-20(13-16)34-27(38)24-25(31)33-10-9-32-24;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;6-4-3(5(9)10)7-1-2-8-4/h4-14,22H,15,30H2,1-3H3,(H2,31,33)(H,34,38)(H,35,37);7-15,23H,16,30H2,1-6H3,(H,31,35)(H,32,34);1-2H,(H2,6,8)(H,9,10)/t22-;23-;/m11./s1
• InChIKey: SWJAVFZNDSYSHC-VWPVEPDDSA-N
• XLogP: 10.88
• TPSA: 344.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.46
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (CID 160955742) is N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.

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

The canonical SMILES for N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(N)c1.CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2c1.Nc1nccnc1C(=O)O.

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

The InChIKey is SWJAVFZNDSYSHC-VWPVEPDDSA-N. The full InChI is InChI=1S/C29H29N7O2S.C29H34N4O3S.C5H5N3O2/c1-29(2,3)19-7-8-21-17(12-19)11-18-14-23(39-28(18)36-21)26(37)35-22(15-30)16-5-4-6-20(13-16)34-27(38)24-25(31)33-10-9-32-24;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;6-4-3(5(9)10)7-1-2-8-4/h4-14,22H,15,30H2,1-3H3,(H2,31,33)(H,34,38)(H,35,37);7-15,23H,16,30H2,1-6H3,(H,31,35)(H,32,34);1-2H,(H2,6,8)(H,9,10)/t22-;23-;/m11./s1.

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

N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 1197.46 g/mol, XLogP of 10.88, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 160955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).