10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one

C18H15NO2S2 — CID 3709903

IUPAC10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one
SMILESCC12COc3ccc4ccccc4c3C1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C18H15NO2S2/c1-18-8-21-12-7-6-10-4-2-3-5-11(10)13(12)14(18)15-16(22-9-18)19-17(20)23-15/h2-7,14H,8-9H2,1H3,(H,19,20)
InChIKeyMVCHNDAEFUUZBT-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.23
Rot. Bonds

About 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one

10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one (PubChem CID 3709903) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one.

Molecular Properties

Compound Name10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one
PubChem CID3709903
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one
SMILESCC12COc3ccc4ccccc4c3C1c1sc(=O)[nH]c1SC2
InChIInChI=1S/C18H15NO2S2/c1-18-8-21-12-7-6-10-4-2-3-5-11(10)13(12)14(18)15-16(22-9-18)19-17(20)23-15/h2-7,14H,8-9H2,1H3,(H,19,20)
InChIKeyMVCHNDAEFUUZBT-UHFFFAOYSA-N
XLogP4.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one?
The IUPAC name of 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one (CID 3709903) is 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one.
What is the SMILES notation for 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one?
The canonical SMILES for 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one is CC12COc3ccc4ccccc4c3C1c1sc(=O)[nH]c1SC2.
What is the InChIKey of 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one?
The InChIKey is MVCHNDAEFUUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-18-8-21-12-7-6-10-4-2-3-5-11(10)13(12)14(18)15-16(22-9-18)19-17(20)23-15/h2-7,14H,8-9H2,1H3,(H,19,20).
What are the key properties of 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one?
10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one has a molecular weight of 341.46 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one is sourced from PubChem (CID 3709903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).