15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

C18H15N3O2S2 — CID 54698350

IUPAC15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESCN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1
InChIInChI=1S/C18H15N3O2S2/c1-21-5-4-10-9(8-21)14(12-3-2-6-24-12)15-16-17(25-18(15)19-10)11(22)7-13(23)20-16/h2-3,6-7H,4-5,8H2,1H3,(H2,20,22,23)
InChIKeyPRMOEMKPSHONTQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.56
Rot. Bonds1

About 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (PubChem CID 54698350) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.

Molecular Properties

Compound Name15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
PubChem CID54698350
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESCN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1
InChIInChI=1S/C18H15N3O2S2/c1-21-5-4-10-9(8-21)14(12-3-2-6-24-12)15-16-17(25-18(15)19-10)11(22)7-13(23)20-16/h2-3,6-7H,4-5,8H2,1H3,(H2,20,22,23)
InChIKeyPRMOEMKPSHONTQ-UHFFFAOYSA-N
XLogP3.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The IUPAC name of 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (CID 54698350) is 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.
What is the SMILES notation for 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The canonical SMILES for 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is CN1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1.
What is the InChIKey of 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The InChIKey is PRMOEMKPSHONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-21-5-4-10-9(8-21)14(12-3-2-6-24-12)15-16-17(25-18(15)19-10)11(22)7-13(23)20-16/h2-3,6-7H,4-5,8H2,1H3,(H2,20,22,23).
What are the key properties of 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one has a molecular weight of 369.47 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-6-methyl-9-thiophen-2-yl-17-thia-2,6,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is sourced from PubChem (CID 54698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).