14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one

C20H11NOS — CID 848563

IUPAC14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3Sc3cccc1c32
InChIInChI=1S/C20H11NOS/c22-20-13-7-2-1-6-12(13)19-18-14(20)8-5-11-17(18)23-16-10-4-3-9-15(16)21-19/h1-11H
InChIKeyCGFAYYILDWUUQV-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.86
Rot. Bonds

About 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one

14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one (PubChem CID 848563) has the molecular formula C20H11NOS and a molecular weight of 313.38 g/mol. Its IUPAC name is 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one.

Molecular Properties

Compound Name14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one
PubChem CID848563
Molecular FormulaC20H11NOS
Molecular Weight313.38 g/mol
Exact Mass313.06
IUPAC Name14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3Sc3cccc1c32
InChIInChI=1S/C20H11NOS/c22-20-13-7-2-1-6-12(13)19-18-14(20)8-5-11-17(18)23-16-10-4-3-9-15(16)21-19/h1-11H
InChIKeyCGFAYYILDWUUQV-UHFFFAOYSA-N
XLogP4.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one?
The IUPAC name of 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one (CID 848563) is 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one.
What is the SMILES notation for 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one?
The canonical SMILES for 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one is O=C1c2ccccc2C2=Nc3ccccc3Sc3cccc1c32.
What is the InChIKey of 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one?
The InChIKey is CGFAYYILDWUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NOS/c22-20-13-7-2-1-6-12(13)19-18-14(20)8-5-11-17(18)23-16-10-4-3-9-15(16)21-19/h1-11H.
What are the key properties of 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one?
14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one has a molecular weight of 313.38 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-21-azapentacyclo[11.8.1.02,7.09,22.015,20]docosa-1(21),2,4,6,9(22),10,12,15,17,19-decaen-8-one is sourced from PubChem (CID 848563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).