16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one

C17H9NOS — CID 102339719

IUPAC16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one
SMILESO=c1c2sccc2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C17H9NOS/c19-17-16-13(8-9-20-16)12-6-3-5-11-10-4-1-2-7-14(10)18(17)15(11)12/h1-9H
InChIKeySKNCWWYBRCVPEX-UHFFFAOYSA-N
MW275.33 g/mol
LogP4.26
Rot. Bonds

About 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one

16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one (PubChem CID 102339719) has the molecular formula C17H9NOS and a molecular weight of 275.33 g/mol. Its IUPAC name is 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one.

Molecular Properties

Compound Name16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one
PubChem CID102339719
Molecular FormulaC17H9NOS
Molecular Weight275.33 g/mol
Exact Mass275.04
IUPAC Name16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one
SMILESO=c1c2sccc2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C17H9NOS/c19-17-16-13(8-9-20-16)12-6-3-5-11-10-4-1-2-7-14(10)18(17)15(11)12/h1-9H
InChIKeySKNCWWYBRCVPEX-UHFFFAOYSA-N
XLogP4.26
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one?
The IUPAC name of 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one (CID 102339719) is 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one.
What is the SMILES notation for 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one?
The canonical SMILES for 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one is O=c1c2sccc2c2cccc3c4ccccc4n1c23.
What is the InChIKey of 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one?
The InChIKey is SKNCWWYBRCVPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NOS/c19-17-16-13(8-9-20-16)12-6-3-5-11-10-4-1-2-7-14(10)18(17)15(11)12/h1-9H.
What are the key properties of 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one?
16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one has a molecular weight of 275.33 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2,4,6,8(19),9,11,13(17),14-octaen-18-one is sourced from PubChem (CID 102339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).