19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one

C19H21N3OS — CID 70501055

IUPAC19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one
SMILESCN1CC2CNC(=O)C3C=CC=C4Sc5ccccc5C(C1)C2N43
InChIInChI=1S/C19H21N3OS/c1-21-10-12-9-20-19(23)15-6-4-8-17-22(15)18(12)14(11-21)13-5-2-3-7-16(13)24-17/h2-8,12,14-15,18H,9-11H2,1H3,(H,20,23)
InChIKeyJCXFSWGMNFFRHX-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.02
Rot. Bonds

About 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one

19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one (PubChem CID 70501055) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one.

Molecular Properties

Compound Name19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one
PubChem CID70501055
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one
SMILESCN1CC2CNC(=O)C3C=CC=C4Sc5ccccc5C(C1)C2N43
InChIInChI=1S/C19H21N3OS/c1-21-10-12-9-20-19(23)15-6-4-8-17-22(15)18(12)14(11-21)13-5-2-3-7-16(13)24-17/h2-8,12,14-15,18H,9-11H2,1H3,(H,20,23)
InChIKeyJCXFSWGMNFFRHX-UHFFFAOYSA-N
XLogP2.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one?
The IUPAC name of 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one (CID 70501055) is 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one.
What is the SMILES notation for 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one?
The canonical SMILES for 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one is CN1CC2CNC(=O)C3C=CC=C4Sc5ccccc5C(C1)C2N43.
What is the InChIKey of 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one?
The InChIKey is JCXFSWGMNFFRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-21-10-12-9-20-19(23)15-6-4-8-17-22(15)18(12)14(11-21)13-5-2-3-7-16(13)24-17/h2-8,12,14-15,18H,9-11H2,1H3,(H,20,23).
What are the key properties of 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one?
19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one has a molecular weight of 339.46 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-8-thia-15,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaen-14-one is sourced from PubChem (CID 70501055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).