ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate

C17H16BrNO4S2 — CID 25371812

IUPACethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)[C@@H]1c3cc(Br)ccc3OC[C@@H]1CS2
InChIInChI=1S/C17H16BrNO4S2/c1-2-22-13(20)6-19-16-15(25-17(19)21)14-9(8-24-16)7-23-12-4-3-10(18)5-11(12)14/h3-5,9,14H,2,6-8H2,1H3/t9-,14+/m1/s1
InChIKeyGJXYOCBBBFAEQO-OTYXRUKQSA-N
MW442.36 g/mol
LogP3.48
Rot. Bonds3

About ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate

ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate (PubChem CID 25371812) has the molecular formula C17H16BrNO4S2 and a molecular weight of 442.36 g/mol. Its IUPAC name is ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate
PubChem CID25371812
Molecular FormulaC17H16BrNO4S2
Molecular Weight442.36 g/mol
Exact Mass440.97
IUPAC Nameethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)[C@@H]1c3cc(Br)ccc3OC[C@@H]1CS2
InChIInChI=1S/C17H16BrNO4S2/c1-2-22-13(20)6-19-16-15(25-17(19)21)14-9(8-24-16)7-23-12-4-3-10(18)5-11(12)14/h3-5,9,14H,2,6-8H2,1H3/t9-,14+/m1/s1
InChIKeyGJXYOCBBBFAEQO-OTYXRUKQSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate?
The IUPAC name of ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate (CID 25371812) is ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H]1c3cc(Br)ccc3OC[C@@H]1CS2.
What is the InChIKey of ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate?
The InChIKey is GJXYOCBBBFAEQO-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H16BrNO4S2/c1-2-22-13(20)6-19-16-15(25-17(19)21)14-9(8-24-16)7-23-12-4-3-10(18)5-11(12)14/h3-5,9,14H,2,6-8H2,1H3/t9-,14+/m1/s1.
What are the key properties of ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate?
ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate has a molecular weight of 442.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate is sourced from PubChem (CID 25371812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).