tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate

C30H36N4O4S — CID 164824075

About tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate (PubChem CID 164824075) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate
• PubChem CID: 164824075
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4ccccc4[C@@H](C)NC(=O)OC(C)(C)C)s3)c2cc1OC
• InChI: InChI=1S/C30H36N4O4S/c1-17(32-29(35)38-30(4,5)6)20-11-9-10-12-21(20)27-14-13-26(39-27)18(2)31-28-22-15-24(36-7)25(37-8)16-23(22)33-19(3)34-28/h9-18H,1-8H3,(H,32,35)(H,31,33,34)/t17-,18-/m1/s1
• InChIKey: YVOIIBBPZPUBFB-QZTJIDSGSA-N
• XLogP: 7.44
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate (CID 164824075) is tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate is COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4ccccc4[C@@H](C)NC(=O)OC(C)(C)C)s3)c2cc1OC.

What is the InChIKey of tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate?

The InChIKey is YVOIIBBPZPUBFB-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-17(32-29(35)38-30(4,5)6)20-11-9-10-12-21(20)27-14-13-26(39-27)18(2)31-28-22-15-24(36-7)25(37-8)16-23(22)33-19(3)34-28/h9-18H,1-8H3,(H,32,35)(H,31,33,34)/t17-,18-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate?

tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate has a molecular weight of 548.71 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[2-[5-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 164824075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).