6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C17H15N5OS — CID 3359791

IUPAC6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3
InChIKeyQKKZPMPTHPMAAD-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.14
Rot. Bonds1

About 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 3359791) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID3359791
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O
InChIInChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3
InChIKeyQKKZPMPTHPMAAD-UHFFFAOYSA-N
XLogP2.14
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 3359791) is 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is CSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O.
What is the InChIKey of 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is QKKZPMPTHPMAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-24-17-19-16-18-9-12-14(22(16)20-17)8-13-11-5-3-2-4-10(11)6-7-21(13)15(12)23/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 337.41 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-4,5,7,9,13-pentazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 3359791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).