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

C37H56N4O4S — CID 71621967

IUPACoctadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C37H56N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)44-29-45-37(43)41-33-22-20-19-21-32(33)38-35(31-28-30(2)46-36(31)41)40-26-24-39(3)25-27-40/h19-22,28H,4-18,23-27,29H2,1-3H3
InChIKeyKROHKFBCPMXAJS-UHFFFAOYSA-N
MW652.95 g/mol
LogP9.73
Rot. Bonds18

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

octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71621967) has the molecular formula C37H56N4O4S and a molecular weight of 652.95 g/mol. Its IUPAC name is octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Nameoctadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71621967
Molecular FormulaC37H56N4O4S
Molecular Weight652.95 g/mol
Exact Mass652.40
IUPAC Nameoctadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C37H56N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)44-29-45-37(43)41-33-22-20-19-21-32(33)38-35(31-28-30(2)46-36(31)41)40-26-24-39(3)25-27-40/h19-22,28H,4-18,23-27,29H2,1-3H3
InChIKeyKROHKFBCPMXAJS-UHFFFAOYSA-N
XLogP9.73
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 59.73
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 octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71621967) is octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is KROHKFBCPMXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(42)44-29-45-37(43)41-33-22-20-19-21-32(33)38-35(31-28-30(2)46-36(31)41)40-26-24-39(3)25-27-40/h19-22,28H,4-18,23-27,29H2,1-3H3.
What are the key properties of octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 652.95 g/mol, XLogP of 9.73, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71621967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).