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

C88H114N12O11S3 — CID 159185091

About 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate (PubChem CID 159185091) has the molecular formula C88H114N12O11S3 and a molecular weight of 1612.15 g/mol. Its IUPAC name is 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
• PubChem CID: 159185091
• Molecular Formula: C88H114N12O11S3
• Molecular Weight: 1612.15 g/mol
• Exact Mass: 1610.79
• IUPAC Name: 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1.CCOC(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.CCOC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1
• InChI: InChI=1S/C32H42N4O5S.C29H38N4O3S.C27H34N4O3S/c1-8-40-30(39)34-23-11-9-10-19(16-23)25(18-33-29(38)41-32(5,6)7)35-27(37)26-17-21-14-20-15-22(31(2,3)4)12-13-24(20)36-28(21)42-26;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;1-5-34-26(33)29-20-8-6-7-16(13-20)22(15-28)30-24(32)23-14-18-11-17-12-19(27(2,3)4)9-10-21(17)31-25(18)35-23/h9-11,14,16-17,22,25H,8,12-13,15,18H2,1-7H3,(H,33,38)(H,34,39)(H,35,37);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);6-8,11,13-14,19,22H,5,9-10,12,15,28H2,1-4H3,(H,29,33)(H,30,32)/t22?,25-;20?,23-;19?,22-/m111/s1
• InChIKey: KNJQIMQHXGJTAK-HJPBXSRUSA-N
• XLogP: 18.48
• TPSA: 331.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.15
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate (CID 159185091) is 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate.

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

The canonical SMILES for 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1.CCOC(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.CCOC(=O)Nc1cccc([C@@H](CNC(=O)OC(C)(C)C)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.

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

The InChIKey is KNJQIMQHXGJTAK-HJPBXSRUSA-N. The full InChI is InChI=1S/C32H42N4O5S.C29H38N4O3S.C27H34N4O3S/c1-8-40-30(39)34-23-11-9-10-19(16-23)25(18-33-29(38)41-32(5,6)7)35-27(37)26-17-21-14-20-15-22(31(2,3)4)12-13-24(20)36-28(21)42-26;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;1-5-34-26(33)29-20-8-6-7-16(13-20)22(15-28)30-24(32)23-14-18-11-17-12-19(27(2,3)4)9-10-21(17)31-25(18)35-23/h9-11,14,16-17,22,25H,8,12-13,15,18H2,1-7H3,(H,33,38)(H,34,39)(H,35,37);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);6-8,11,13-14,19,22H,5,9-10,12,15,28H2,1-4H3,(H,29,33)(H,30,32)/t22?,25-;20?,23-;19?,22-/m111/s1.

What are the key properties of 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate has a molecular weight of 1612.15 g/mol, XLogP of 18.48, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(ethoxycarbonylamino)phenyl]ethyl]carbamate;ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 159185091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).