(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate

C15H15N3O4S — CID 90482352

IUPAC(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate
SMILESCC(=O)OC1SCC23C4C5C6C5C2C13C6n1c(=O)n(C)c(=O)n14
InChIInChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3
InChIKeyPFQSZGZIWCQOPR-UHFFFAOYSA-N
MW333.37 g/mol
LogP-0.43
Rot. Bonds1

About (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate

(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate (PubChem CID 90482352) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate.

Molecular Properties

Compound Name(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate
PubChem CID90482352
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate
SMILESCC(=O)OC1SCC23C4C5C6C5C2C13C6n1c(=O)n(C)c(=O)n14
InChIInChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3
InChIKeyPFQSZGZIWCQOPR-UHFFFAOYSA-N
XLogP-0.43
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate?
The IUPAC name of (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate (CID 90482352) is (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate.
What is the SMILES notation for (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate?
The canonical SMILES for (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate is CC(=O)OC1SCC23C4C5C6C5C2C13C6n1c(=O)n(C)c(=O)n14.
What is the InChIKey of (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate?
The InChIKey is PFQSZGZIWCQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-4(19)22-11-15-8-5-6-7(5)10(15)18-13(21)16(2)12(20)17(18)9(6)14(8,15)3-23-11/h5-11H,3H2,1-2H3.
What are the key properties of (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate?
(14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate has a molecular weight of 333.37 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate is sourced from PubChem (CID 90482352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).