1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate

C42H48N8O8S2 — CID 137139848

IUPAC1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate
SMILESCNCC/N=C1\Nc2ccccc2N(C(=O)OCOC(=O)C(C)CCC(=O)OCOC(=O)N2c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc32)c2sc(C)cc21
InChIInChI=1S/C42H48N8O8S2/c1-26(40(52)56-25-58-41(53)49-33-12-8-6-10-31(33)45-36(44-17-16-43-4)29-22-27(2)59-38(29)49)14-15-35(51)55-24-57-42(54)50-34-13-9-7-11-32(34)46-37(30-23-28(3)60-39(30)50)48-20-18-47(5)19-21-48/h6-13,22-23,26,43H,14-21,24-25H2,1-5H3,(H,44,45)
InChIKeyOGWDDWNTLATJSV-UHFFFAOYSA-N
MW857.03 g/mol
LogP7.12
Rot. Bonds11

About 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate

1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate (PubChem CID 137139848) has the molecular formula C42H48N8O8S2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate
PubChem CID137139848
Molecular FormulaC42H48N8O8S2
Molecular Weight857.03 g/mol
Exact Mass856.30
IUPAC Name1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate
SMILESCNCC/N=C1\Nc2ccccc2N(C(=O)OCOC(=O)C(C)CCC(=O)OCOC(=O)N2c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc32)c2sc(C)cc21
InChIInChI=1S/C42H48N8O8S2/c1-26(40(52)56-25-58-41(53)49-33-12-8-6-10-31(33)45-36(44-17-16-43-4)29-22-27(2)59-38(29)49)14-15-35(51)55-24-57-42(54)50-34-13-9-7-11-32(34)46-37(30-23-28(3)60-39(30)50)48-20-18-47(5)19-21-48/h6-13,22-23,26,43H,14-21,24-25H2,1-5H3,(H,44,45)
InChIKeyOGWDDWNTLATJSV-UHFFFAOYSA-N
XLogP7.12
TPSA166.94 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate?
The IUPAC name of 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate (CID 137139848) is 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate.
What is the SMILES notation for 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate?
The canonical SMILES for 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate is CNCC/N=C1\Nc2ccccc2N(C(=O)OCOC(=O)C(C)CCC(=O)OCOC(=O)N2c3ccccc3N=C(N3CCN(C)CC3)c3cc(C)sc32)c2sc(C)cc21.
What is the InChIKey of 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate?
The InChIKey is OGWDDWNTLATJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O8S2/c1-26(40(52)56-25-58-41(53)49-33-12-8-6-10-31(33)45-36(44-17-16-43-4)29-22-27(2)59-38(29)49)14-15-35(51)55-24-57-42(54)50-34-13-9-7-11-32(34)46-37(30-23-28(3)60-39(30)50)48-20-18-47(5)19-21-48/h6-13,22-23,26,43H,14-21,24-25H2,1-5H3,(H,44,45).
What are the key properties of 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate?
1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate has a molecular weight of 857.03 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[2-methyl-4-[2-(methylamino)ethylimino]-5H-thieno[3,2-c][1,5]benzodiazepine-10-carbonyl]oxymethyl] 5-O-[[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carbonyl]oxymethyl] 2-methylpentanedioate is sourced from PubChem (CID 137139848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).