4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

C14H12BrNO2S2 — CID 4668230

IUPAC4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESCC12COc3ccc(Br)cc3C1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C14H12BrNO2S2/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyNCLGKAGYNWJNJI-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.84
Rot. Bonds

About 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (PubChem CID 4668230) has the molecular formula C14H12BrNO2S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.

Molecular Properties

Compound Name4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
PubChem CID4668230
Molecular FormulaC14H12BrNO2S2
Molecular Weight370.29 g/mol
Exact Mass368.95
IUPAC Name4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESCC12COc3ccc(Br)cc3C1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C14H12BrNO2S2/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyNCLGKAGYNWJNJI-UHFFFAOYSA-N
XLogP3.84
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The IUPAC name of 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (CID 4668230) is 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.
What is the SMILES notation for 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The canonical SMILES for 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is CC12COc3ccc(Br)cc3C1c1sc(=O)[nH]c1SC2.
What is the InChIKey of 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The InChIKey is NCLGKAGYNWJNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S2/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one has a molecular weight of 370.29 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is sourced from PubChem (CID 4668230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).