4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one

C19H16N2O2S — CID 2323351

IUPAC4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)CC(O)=C2c1ccccc1
InChIInChI=1S/C19H16N2O2S/c22-13-10-21-17(15(13)11-6-2-1-3-7-11)20-18(23)16-12-8-4-5-9-14(12)24-19(16)21/h1-3,6-7,22H,4-5,8-10H2
InChIKeyGYHXIRQPCMWGMO-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.67
Rot. Bonds1

About 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one

4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one (PubChem CID 2323351) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one.

Molecular Properties

Compound Name4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
PubChem CID2323351
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)CC(O)=C2c1ccccc1
InChIInChI=1S/C19H16N2O2S/c22-13-10-21-17(15(13)11-6-2-1-3-7-11)20-18(23)16-12-8-4-5-9-14(12)24-19(16)21/h1-3,6-7,22H,4-5,8-10H2
InChIKeyGYHXIRQPCMWGMO-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one?
The IUPAC name of 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one (CID 2323351) is 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one.
What is the SMILES notation for 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one?
The canonical SMILES for 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one is O=c1nc2n(c3sc4c(c13)CCCC4)CC(O)=C2c1ccccc1.
What is the InChIKey of 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one?
The InChIKey is GYHXIRQPCMWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c22-13-10-21-17(15(13)11-6-2-1-3-7-11)20-18(23)16-12-8-4-5-9-14(12)24-19(16)21/h1-3,6-7,22H,4-5,8-10H2.
What are the key properties of 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one?
4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one has a molecular weight of 336.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one is sourced from PubChem (CID 2323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).