(6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C33H34N6O2S — CID 11847863

About (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11847863) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 11847863
• Molecular Formula: C33H34N6O2S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.25
• IUPAC Name: (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnc6ccccc6n5)c4)cc3cc2C1
• InChI: InChI=1S/C33H34N6O2S/c1-33(2,3)22-11-12-24-20(14-22)13-21-16-29(42-32(21)39-24)31(41)38-27(17-34)19-7-6-8-23(15-19)36-30(40)28-18-35-25-9-4-5-10-26(25)37-28/h4-10,13,15-16,18,22,27H,11-12,14,17,34H2,1-3H3,(H,36,40)(H,38,41)/t22-,27-/m1/s1
• InChIKey: LCAGEQYHLLYCIW-AJTFRIOCSA-N
• XLogP: 6.07
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11847863) is (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnc6ccccc6n5)c4)cc3cc2C1.

What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is LCAGEQYHLLYCIW-AJTFRIOCSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-33(2,3)22-11-12-24-20(14-22)13-21-16-29(42-32(21)39-24)31(41)38-27(17-34)19-7-6-8-23(15-19)36-30(40)28-18-35-25-9-4-5-10-26(25)37-28/h4-10,13,15-16,18,22,27H,11-12,14,17,34H2,1-3H3,(H,36,40)(H,38,41)/t22-,27-/m1/s1.

What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

(6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11847863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).