13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one

C16H15NO2S2 — CID 18592929

IUPAC13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
SMILESO=c1[nH]c2c(s1)C1c3ccccc3OC3CCCC(S2)C31
InChIInChI=1S/C16H15NO2S2/c18-16-17-15-14(21-16)12-8-4-1-2-5-9(8)19-10-6-3-7-11(20-15)13(10)12/h1-2,4-5,10-13H,3,6-7H2,(H,17,18)
InChIKeyRPODNVZRIFIAQZ-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.60
Rot. Bonds

About 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one

13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one (PubChem CID 18592929) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one.

Molecular Properties

Compound Name13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
PubChem CID18592929
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
SMILESO=c1[nH]c2c(s1)C1c3ccccc3OC3CCCC(S2)C31
InChIInChI=1S/C16H15NO2S2/c18-16-17-15-14(21-16)12-8-4-1-2-5-9(8)19-10-6-3-7-11(20-15)13(10)12/h1-2,4-5,10-13H,3,6-7H2,(H,17,18)
InChIKeyRPODNVZRIFIAQZ-UHFFFAOYSA-N
XLogP3.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.60
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 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The IUPAC name of 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one (CID 18592929) is 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one.
What is the SMILES notation for 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The canonical SMILES for 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one is O=c1[nH]c2c(s1)C1c3ccccc3OC3CCCC(S2)C31.
What is the InChIKey of 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The InChIKey is RPODNVZRIFIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c18-16-17-15-14(21-16)12-8-4-1-2-5-9(8)19-10-6-3-7-11(20-15)13(10)12/h1-2,4-5,10-13H,3,6-7H2,(H,17,18).
What are the key properties of 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one has a molecular weight of 317.44 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-3,7-dithia-5-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one is sourced from PubChem (CID 18592929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).