methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C29H34Cl2N6O3S — CID 169080648

About methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080648) has the molecular formula C29H34Cl2N6O3S and a molecular weight of 617.60 g/mol. Its IUPAC name is methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 169080648
• Molecular Formula: C29H34Cl2N6O3S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.18
• IUPAC Name: methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCCCN3CCN(CCO)CC3)nnc21
• InChI: InChI=1S/C29H34Cl2N6O3S/c1-40-26(39)10-8-24-28-33-34-29(41-18-4-11-35-12-14-36(15-13-35)16-17-38)37(28)25-9-7-20(30)19-22(25)27(32-24)21-5-2-3-6-23(21)31/h2-3,5-7,9,19,24,38H,4,8,10-18H2,1H3/t24-/m0/s1
• InChIKey: FESCKSWYFFPDBU-DEOSSOPVSA-N
• XLogP: 4.51
• TPSA: 96.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080648) is methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2-n2c(SCCCN3CCN(CCO)CC3)nnc21.

What is the InChIKey of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is FESCKSWYFFPDBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3S/c1-40-26(39)10-8-24-28-33-34-29(41-18-4-11-35-12-14-36(15-13-35)16-17-38)37(28)25-9-7-20(30)19-22(25)27(32-24)21-5-2-3-6-23(21)31/h2-3,5-7,9,19,24,38H,4,8,10-18H2,1H3/t24-/m0/s1.

What are the key properties of methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 617.60 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).