N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

C29H28N6O2S — CID 58770874

About N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58770874) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 58770874
• Molecular Formula: C29H28N6O2S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2c1
• InChI: InChI=1S/C29H28N6O2S/c1-29(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/h4-14,16,23H,15,30H2,1-3H3,(H,33,36)(H,34,37)/t23-/m1/s1
• InChIKey: TUBYXKMPLDNPIR-HSZRJFAPSA-N
• XLogP: 5.22
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (CID 58770874) is N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5cnccn5)c4)cc3cc2c1.

What is the InChIKey of N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is TUBYXKMPLDNPIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-29(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/h4-14,16,23H,15,30H2,1-3H3,(H,33,36)(H,34,37)/t23-/m1/s1.

What are the key properties of N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?

N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).