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

C35H52N4O4S — CID 71622241

IUPAChexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C35H52N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(40)42-27-43-35(41)39-31-20-18-17-19-30(31)36-33(29-26-28(2)44-34(29)39)38-24-22-37(3)23-25-38/h17-20,26H,4-16,21-25,27H2,1-3H3
InChIKeyCXBPBCHZBRTTRA-UHFFFAOYSA-N
MW624.89 g/mol
LogP8.95
Rot. Bonds16

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

hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622241) has the molecular formula C35H52N4O4S and a molecular weight of 624.89 g/mol. Its IUPAC name is hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Namehexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71622241
Molecular FormulaC35H52N4O4S
Molecular Weight624.89 g/mol
Exact Mass624.37
IUPAC Namehexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C35H52N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(40)42-27-43-35(41)39-31-20-18-17-19-30(31)36-33(29-26-28(2)44-34(29)39)38-24-22-37(3)23-25-38/h17-20,26H,4-16,21-25,27H2,1-3H3
InChIKeyCXBPBCHZBRTTRA-UHFFFAOYSA-N
XLogP8.95
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 58.95
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 hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622241) is hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCC(=O)OCOC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is CXBPBCHZBRTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(40)42-27-43-35(41)39-31-20-18-17-19-30(31)36-33(29-26-28(2)44-34(29)39)38-24-22-37(3)23-25-38/h17-20,26H,4-16,21-25,27H2,1-3H3.
What are the key properties of hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 624.89 g/mol, XLogP of 8.95, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).