4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one

C17H9NOS2 — CID 14874972

IUPAC4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
SMILESO=c1[nH]c2c3ccccc3ccc2c2c1sc1ccsc12
InChIInChI=1S/C17H9NOS2/c19-17-16-13(15-12(21-16)7-8-20-15)11-6-5-9-3-1-2-4-10(9)14(11)18-17/h1-8H,(H,18,19)
InChIKeyNPVFMWSWERSAJU-UHFFFAOYSA-N
MW307.40 g/mol
LogP5.11
Rot. Bonds

About 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one

4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one (PubChem CID 14874972) has the molecular formula C17H9NOS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one.

Molecular Properties

Compound Name4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
PubChem CID14874972
Molecular FormulaC17H9NOS2
Molecular Weight307.40 g/mol
Exact Mass307.01
IUPAC Name4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
SMILESO=c1[nH]c2c3ccccc3ccc2c2c1sc1ccsc12
InChIInChI=1S/C17H9NOS2/c19-17-16-13(15-12(21-16)7-8-20-15)11-6-5-9-3-1-2-4-10(9)14(11)18-17/h1-8H,(H,18,19)
InChIKeyNPVFMWSWERSAJU-UHFFFAOYSA-N
XLogP5.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one?
The IUPAC name of 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one (CID 14874972) is 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one.
What is the SMILES notation for 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one?
The canonical SMILES for 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one is O=c1[nH]c2c3ccccc3ccc2c2c1sc1ccsc12.
What is the InChIKey of 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one?
The InChIKey is NPVFMWSWERSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NOS2/c19-17-16-13(15-12(21-16)7-8-20-15)11-6-5-9-3-1-2-4-10(9)14(11)18-17/h1-8H,(H,18,19).
What are the key properties of 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one?
4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one has a molecular weight of 307.40 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one is sourced from PubChem (CID 14874972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).