1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate

C40H62N4O4S — CID 71622508

IUPAC1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C40H62N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37(45)47-33(3)48-40(46)44-36-25-23-22-24-35(36)41-38(34-31-32(2)49-39(34)44)43-29-27-42(4)28-30-43/h22-25,31,33H,5-21,26-30H2,1-4H3
InChIKeyDHYZQZWYHSHWHI-UHFFFAOYSA-N
MW695.03 g/mol
LogP10.90
Rot. Bonds20

About 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate

1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622508) has the molecular formula C40H62N4O4S and a molecular weight of 695.03 g/mol. Its IUPAC name is 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Name1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71622508
Molecular FormulaC40H62N4O4S
Molecular Weight695.03 g/mol
Exact Mass694.45
IUPAC Name1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C40H62N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37(45)47-33(3)48-40(46)44-36-25-23-22-24-35(36)41-38(34-31-32(2)49-39(34)44)43-29-27-42(4)28-30-43/h22-25,31,33H,5-21,26-30H2,1-4H3
InChIKeyDHYZQZWYHSHWHI-UHFFFAOYSA-N
XLogP10.90
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622508) is 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is DHYZQZWYHSHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-37(45)47-33(3)48-40(46)44-36-25-23-22-24-35(36)41-38(34-31-32(2)49-39(34)44)43-29-27-42(4)28-30-43/h22-25,31,33H,5-21,26-30H2,1-4H3.
What are the key properties of 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 695.03 g/mol, XLogP of 10.90, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).