[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate

C15H16N2O5S2 — CID 21127802

IUPAC[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate
SMILESCC(=O)OC1C=CC=C2CC34SSC(CO)(C(=O)N3C21)N(C)C4=O
InChIInChI=1S/C15H16N2O5S2/c1-8(19)22-10-5-3-4-9-6-14-12(20)16(2)15(7-18,24-23-14)13(21)17(14)11(9)10/h3-5,10-11,18H,6-7H2,1-2H3
InChIKeyANMNRGVATKMYOR-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.27
Rot. Bonds2

About [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate

[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate (PubChem CID 21127802) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate.

Molecular Properties

Compound Name[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate
PubChem CID21127802
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate
SMILESCC(=O)OC1C=CC=C2CC34SSC(CO)(C(=O)N3C21)N(C)C4=O
InChIInChI=1S/C15H16N2O5S2/c1-8(19)22-10-5-3-4-9-6-14-12(20)16(2)15(7-18,24-23-14)13(21)17(14)11(9)10/h3-5,10-11,18H,6-7H2,1-2H3
InChIKeyANMNRGVATKMYOR-UHFFFAOYSA-N
XLogP0.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate?
The IUPAC name of [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate (CID 21127802) is [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate.
What is the SMILES notation for [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate?
The canonical SMILES for [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate is CC(=O)OC1C=CC=C2CC34SSC(CO)(C(=O)N3C21)N(C)C4=O.
What is the InChIKey of [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate?
The InChIKey is ANMNRGVATKMYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-8(19)22-10-5-3-4-9-6-14-12(20)16(2)15(7-18,24-23-14)13(21)17(14)11(9)10/h3-5,10-11,18H,6-7H2,1-2H3.
What are the key properties of [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate?
[11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate has a molecular weight of 368.44 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(hydroxymethyl)-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-7-yl] acetate is sourced from PubChem (CID 21127802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).