(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate

C17H15NO3S2 — CID 3414193

IUPAC(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate
SMILESCC(=O)OC1CSC2c3ccccc3C(=O)N2Cc2sccc21
InChIInChI=1S/C17H15NO3S2/c1-10(19)21-14-9-23-17-12-5-3-2-4-11(12)16(20)18(17)8-15-13(14)6-7-22-15/h2-7,14,17H,8-9H2,1H3
InChIKeyFGEJKORVRVLUJI-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.75
Rot. Bonds1

About (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate

(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate (PubChem CID 3414193) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate.

Molecular Properties

Compound Name(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate
PubChem CID3414193
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Name(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate
SMILESCC(=O)OC1CSC2c3ccccc3C(=O)N2Cc2sccc21
InChIInChI=1S/C17H15NO3S2/c1-10(19)21-14-9-23-17-12-5-3-2-4-11(12)16(20)18(17)8-15-13(14)6-7-22-15/h2-7,14,17H,8-9H2,1H3
InChIKeyFGEJKORVRVLUJI-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate?
The IUPAC name of (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate (CID 3414193) is (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate.
What is the SMILES notation for (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate?
The canonical SMILES for (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate is CC(=O)OC1CSC2c3ccccc3C(=O)N2Cc2sccc21.
What is the InChIKey of (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate?
The InChIKey is FGEJKORVRVLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-10(19)21-14-9-23-17-12-5-3-2-4-11(12)16(20)18(17)8-15-13(14)6-7-22-15/h2-7,14,17H,8-9H2,1H3.
What are the key properties of (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate?
(18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate has a molecular weight of 345.45 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18-oxo-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaen-8-yl) acetate is sourced from PubChem (CID 3414193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).