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

C33H48N4O4S — CID 71622240

IUPACtetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C33H48N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(38)40-25-41-33(39)37-29-18-16-15-17-28(29)34-31(27-24-26(2)42-32(27)37)36-22-20-35(3)21-23-36/h15-18,24H,4-14,19-23,25H2,1-3H3
InChIKeyCRGILRWKTANYJL-UHFFFAOYSA-N
MW596.84 g/mol
LogP8.17
Rot. Bonds14

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

tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622240) has the molecular formula C33H48N4O4S and a molecular weight of 596.84 g/mol. Its IUPAC name is tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Nametetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71622240
Molecular FormulaC33H48N4O4S
Molecular Weight596.84 g/mol
Exact Mass596.34
IUPAC Nametetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C33H48N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(38)40-25-41-33(39)37-29-18-16-15-17-28(29)34-31(27-24-26(2)42-32(27)37)36-22-20-35(3)21-23-36/h15-18,24H,4-14,19-23,25H2,1-3H3
InChIKeyCRGILRWKTANYJL-UHFFFAOYSA-N
XLogP8.17
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 58.17
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'}

Analyze tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622240) is tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is CRGILRWKTANYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(38)40-25-41-33(39)37-29-18-16-15-17-28(29)34-31(27-24-26(2)42-32(27)37)36-22-20-35(3)21-23-36/h15-18,24H,4-14,19-23,25H2,1-3H3.
What are the key properties of tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 596.84 g/mol, XLogP of 8.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).