21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

C20H19N3OS — CID 86344974

IUPAC21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCSc1ccc2cc3n(c2c1)CCN1C(=O)c2ccccc2N(C)C31
InChIInChI=1S/C20H19N3OS/c1-21-16-6-4-3-5-15(16)20(24)23-10-9-22-17-12-14(25-2)8-7-13(17)11-18(22)19(21)23/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyKACRYOQYOYTOGH-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.97
Rot. Bonds1

About 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 86344974) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
PubChem CID86344974
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
SMILESCSc1ccc2cc3n(c2c1)CCN1C(=O)c2ccccc2N(C)C31
InChIInChI=1S/C20H19N3OS/c1-21-16-6-4-3-5-15(16)20(24)23-10-9-22-17-12-14(25-2)8-7-13(17)11-18(22)19(21)23/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyKACRYOQYOYTOGH-UHFFFAOYSA-N
XLogP3.97
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one (CID 86344974) is 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is CSc1ccc2cc3n(c2c1)CCN1C(=O)c2ccccc2N(C)C31.
What is the InChIKey of 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is KACRYOQYOYTOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-21-16-6-4-3-5-15(16)20(24)23-10-9-22-17-12-14(25-2)8-7-13(17)11-18(22)19(21)23/h3-8,11-12,19H,9-10H2,1-2H3.
What are the key properties of 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one?
21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 349.46 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-7-methylsulfanyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 86344974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).