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

C17H13NO2S2 — CID 2939514

IUPAC12-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
SMILESO=c1[nH]c2c(s1)C1c3c(ccc4ccccc34)OCC1CS2
InChIInChI=1S/C17H13NO2S2/c19-17-18-16-15(22-17)13-10(8-21-16)7-20-12-6-5-9-3-1-2-4-11(9)14(12)13/h1-6,10,13H,7-8H2,(H,18,19)
InChIKeyMCQQCBMARNECTO-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.84
Rot. Bonds

About 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

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 2939514) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 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 Name12-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 CID2939514
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name12-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
SMILESO=c1[nH]c2c(s1)C1c3c(ccc4ccccc34)OCC1CS2
InChIInChI=1S/C17H13NO2S2/c19-17-18-16-15(22-17)13-10(8-21-16)7-20-12-6-5-9-3-1-2-4-11(9)14(12)13/h1-6,10,13H,7-8H2,(H,18,19)
InChIKeyMCQQCBMARNECTO-UHFFFAOYSA-N
XLogP3.84
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
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'}

Analyze 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 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 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 2939514) is 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 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 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 O=c1[nH]c2c(s1)C1c3c(ccc4ccccc34)OCC1CS2.
What is the InChIKey of 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 MCQQCBMARNECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c19-17-18-16-15(22-17)13-10(8-21-16)7-20-12-6-5-9-3-1-2-4-11(9)14(12)13/h1-6,10,13H,7-8H2,(H,18,19).
What are the key properties of 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?
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 327.43 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 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 2939514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).