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

C34H36N6O4S — CID 58770870

IUPACtert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2cnccn2)c1
InChIInChI=1S/C34H36N6O4S/c1-33(2,3)23-10-11-25-21(15-23)14-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-8-7-9-24(16-20)38-29(41)27-18-35-12-13-36-27/h7-18,26H,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t26-/m1/s1
InChIKeyICJQNPHXRALCPZ-AREMUKBSSA-N
MW624.77 g/mol
LogP6.79
Rot. Bonds7

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

tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate (PubChem CID 58770870) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
PubChem CID58770870
Molecular FormulaC34H36N6O4S
Molecular Weight624.77 g/mol
Exact Mass624.25
IUPAC Nametert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2cnccn2)c1
InChIInChI=1S/C34H36N6O4S/c1-33(2,3)23-10-11-25-21(15-23)14-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-8-7-9-24(16-20)38-29(41)27-18-35-12-13-36-27/h7-18,26H,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t26-/m1/s1
InChIKeyICJQNPHXRALCPZ-AREMUKBSSA-N
XLogP6.79
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate (CID 58770870) is tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1)c1cccc(NC(=O)c2cnccn2)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The InChIKey is ICJQNPHXRALCPZ-AREMUKBSSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-33(2,3)23-10-11-25-21(15-23)14-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-8-7-9-24(16-20)38-29(41)27-18-35-12-13-36-27/h7-18,26H,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate has a molecular weight of 624.77 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(6-tert-butylthieno[2,3-b]quinoline-2-carbonyl)amino]-2-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 58770870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).