17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one

C17H15N3O2S — CID 86342555

IUPAC17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one
SMILESCN1c2ccsc2C(=O)N2CCn3c(cc4cc(O)ccc43)C21
InChIInChI=1S/C17H15N3O2S/c1-18-13-4-7-23-15(13)17(22)20-6-5-19-12-3-2-11(21)8-10(12)9-14(19)16(18)20/h2-4,7-9,16,21H,5-6H2,1H3
InChIKeyQLPJNQHEDRXYLE-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.01
Rot. Bonds

About 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one

17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one (PubChem CID 86342555) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one.

Molecular Properties

Compound Name17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one
PubChem CID86342555
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one
SMILESCN1c2ccsc2C(=O)N2CCn3c(cc4cc(O)ccc43)C21
InChIInChI=1S/C17H15N3O2S/c1-18-13-4-7-23-15(13)17(22)20-6-5-19-12-3-2-11(21)8-10(12)9-14(19)16(18)20/h2-4,7-9,16,21H,5-6H2,1H3
InChIKeyQLPJNQHEDRXYLE-UHFFFAOYSA-N
XLogP3.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one?
The IUPAC name of 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one (CID 86342555) is 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one.
What is the SMILES notation for 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one?
The canonical SMILES for 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one is CN1c2ccsc2C(=O)N2CCn3c(cc4cc(O)ccc43)C21.
What is the InChIKey of 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one?
The InChIKey is QLPJNQHEDRXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-18-13-4-7-23-15(13)17(22)20-6-5-19-12-3-2-11(21)8-10(12)9-14(19)16(18)20/h2-4,7-9,16,21H,5-6H2,1H3.
What are the key properties of 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one?
17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one has a molecular weight of 325.39 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-3-methyl-7-thia-3,10,13-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(20),4(8),5,14(19),15,17-hexaen-9-one is sourced from PubChem (CID 86342555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).