tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

C23H27BrN4O3S — CID 91528949

About tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (PubChem CID 91528949) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
• PubChem CID: 91528949
• Molecular Formula: C23H27BrN4O3S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.10
• IUPAC Name: tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
• SMILES: Cn1nccc1-c1sc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2)cc1Br
• InChI: InChI=1S/C23H27BrN4O3S/c1-23(2,3)31-22(30)25-14-16(12-15-8-6-5-7-9-15)27-21(29)19-13-17(24)20(32-19)18-10-11-26-28(18)4/h5-11,13,16H,12,14H2,1-4H3,(H,25,30)(H,27,29)
• InChIKey: OBZREHLDUQMEGW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (CID 91528949) is tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is Cn1nccc1-c1sc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2)cc1Br.

What is the InChIKey of tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?

The InChIKey is OBZREHLDUQMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-23(2,3)31-22(30)25-14-16(12-15-8-6-5-7-9-15)27-21(29)19-13-17(24)20(32-19)18-10-11-26-28(18)4/h5-11,13,16H,12,14H2,1-4H3,(H,25,30)(H,27,29).

What are the key properties of tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?

tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 519.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 91528949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).