[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

C29H31BrN4O4S — CID 167546330

About [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 167546330) has the molecular formula C29H31BrN4O4S and a molecular weight of 611.56 g/mol. Its IUPAC name is [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 167546330
• Molecular Formula: C29H31BrN4O4S
• Molecular Weight: 611.56 g/mol
• Exact Mass: 610.12
• IUPAC Name: [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: COC(=O)C(OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(C)c(C)c2-n2c(C)cnc21)C1CCSC1
• InChI: InChI=1S/C29H31BrN4O4S/c1-16-14-32-28-23(8-9-24(35)38-27(29(36)37-4)19-10-12-39-15-19)33-25(22-7-5-6-11-31-22)20-13-21(30)17(2)18(3)26(20)34(16)28/h5-7,11,13-14,19,23,27H,8-10,12,15H2,1-4H3/t19?,23-,27?/m0/s1
• InChIKey: CCWBOVHTHKYOBH-OZGZLMSGSA-N
• XLogP: 5.47
• TPSA: 95.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (CID 167546330) is [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)C(OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(C)c(C)c2-n2c(C)cnc21)C1CCSC1.

What is the InChIKey of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is CCWBOVHTHKYOBH-OZGZLMSGSA-N. The full InChI is InChI=1S/C29H31BrN4O4S/c1-16-14-32-28-23(8-9-24(35)38-27(29(36)37-4)19-10-12-39-15-19)33-25(22-7-5-6-11-31-22)20-13-21(30)17(2)18(3)26(20)34(16)28/h5-7,11,13-14,19,23,27H,8-10,12,15H2,1-4H3/t19?,23-,27?/m0/s1.

What are the key properties of [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

[2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 611.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-2-oxo-1-(thiolan-3-yl)ethyl] 3-[(4S)-8-bromo-1,9,10-trimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 167546330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).