11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile

C18H9N3OS — CID 134142470

IUPAC11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile
SMILESN#Cc1c(=O)c2sc3ccccc3c2n2c1[nH]c1ccccc12
InChIInChI=1S/C18H9N3OS/c19-9-11-16(22)17-15(10-5-1-4-8-14(10)23-17)21-13-7-3-2-6-12(13)20-18(11)21/h1-8,20H
InChIKeyRPONSGNEOLHXJQ-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.02
Rot. Bonds

About 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile

11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile (PubChem CID 134142470) has the molecular formula C18H9N3OS and a molecular weight of 315.36 g/mol. Its IUPAC name is 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile.

Molecular Properties

Compound Name11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile
PubChem CID134142470
Molecular FormulaC18H9N3OS
Molecular Weight315.36 g/mol
Exact Mass315.05
IUPAC Name11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile
SMILESN#Cc1c(=O)c2sc3ccccc3c2n2c1[nH]c1ccccc12
InChIInChI=1S/C18H9N3OS/c19-9-11-16(22)17-15(10-5-1-4-8-14(10)23-17)21-13-7-3-2-6-12(13)20-18(11)21/h1-8,20H
InChIKeyRPONSGNEOLHXJQ-UHFFFAOYSA-N
XLogP4.02
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile?
The IUPAC name of 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile (CID 134142470) is 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile.
What is the SMILES notation for 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile?
The canonical SMILES for 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile is N#Cc1c(=O)c2sc3ccccc3c2n2c1[nH]c1ccccc12.
What is the InChIKey of 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile?
The InChIKey is RPONSGNEOLHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3OS/c19-9-11-16(22)17-15(10-5-1-4-8-14(10)23-17)21-13-7-3-2-6-12(13)20-18(11)21/h1-8,20H.
What are the key properties of 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile?
11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile has a molecular weight of 315.36 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile is sourced from PubChem (CID 134142470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).