methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate

C19H18BrN5O4S2 — CID 176883517

About methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate (PubChem CID 176883517) has the molecular formula C19H18BrN5O4S2 and a molecular weight of 524.42 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 176883517
• Molecular Formula: C19H18BrN5O4S2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.00
• IUPAC Name: methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNS(=O)(=O)c2ccc(Br)s2)nn1
• InChI: InChI=1S/C19H18BrN5O4S2/c1-29-19(26)16(8-12-9-21-15-5-3-2-4-14(12)15)25-11-13(23-24-25)10-22-31(27,28)18-7-6-17(20)30-18/h2-7,9,11,16,21-22H,8,10H2,1H3/t16-/m0/s1
• InChIKey: JSYZFHUSPLPANA-INIZCTEOSA-N
• XLogP: 3.02
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate (CID 176883517) is methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNS(=O)(=O)c2ccc(Br)s2)nn1.

What is the InChIKey of methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate?

The InChIKey is JSYZFHUSPLPANA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18BrN5O4S2/c1-29-19(26)16(8-12-9-21-15-5-3-2-4-14(12)15)25-11-13(23-24-25)10-22-31(27,28)18-7-6-17(20)30-18/h2-7,9,11,16,21-22H,8,10H2,1H3/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 524.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 176883517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).