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

C39H60N4O4S — CID 71622242

IUPACicosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C39H60N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(44)46-31-47-39(45)43-35-24-22-21-23-34(35)40-37(33-30-32(2)48-38(33)43)42-28-26-41(3)27-29-42/h21-24,30H,4-20,25-29,31H2,1-3H3
InChIKeyIYEWQCWHIGZUHY-UHFFFAOYSA-N
MW681.00 g/mol
LogP10.51
Rot. Bonds20

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

icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622242) has the molecular formula C39H60N4O4S and a molecular weight of 681.00 g/mol. Its IUPAC name is icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Nameicosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71622242
Molecular FormulaC39H60N4O4S
Molecular Weight681.00 g/mol
Exact Mass680.43
IUPAC Nameicosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C39H60N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(44)46-31-47-39(45)43-35-24-22-21-23-34(35)40-37(33-30-32(2)48-38(33)43)42-28-26-41(3)27-29-42/h21-24,30H,4-20,25-29,31H2,1-3H3
InChIKeyIYEWQCWHIGZUHY-UHFFFAOYSA-N
XLogP10.51
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.00
LogP ≤ 510.51
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 icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622242) is icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is IYEWQCWHIGZUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(44)46-31-47-39(45)43-35-24-22-21-23-34(35)40-37(33-30-32(2)48-38(33)43)42-28-26-41(3)27-29-42/h21-24,30H,4-20,25-29,31H2,1-3H3.
What are the key properties of icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 681.00 g/mol, XLogP of 10.51, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).