1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone

C19H16N2OS — CID 174544028

IUPAC1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone
SMILESCC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)C1CN1C3
InChIInChI=1S/C19H16N2OS/c1-10-15(11(2)22)16(12-6-4-3-5-7-12)18-17-13-8-21(13)9-14(17)23-19(18)20-10/h3-7,13H,8-9H2,1-2H3
InChIKeyNNFNECUXFOZVTP-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.34
Rot. Bonds2

About 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone

1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone (PubChem CID 174544028) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone.

Molecular Properties

Compound Name1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone
PubChem CID174544028
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone
SMILESCC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)C1CN1C3
InChIInChI=1S/C19H16N2OS/c1-10-15(11(2)22)16(12-6-4-3-5-7-12)18-17-13-8-21(13)9-14(17)23-19(18)20-10/h3-7,13H,8-9H2,1-2H3
InChIKeyNNFNECUXFOZVTP-UHFFFAOYSA-N
XLogP4.34
TPSA32.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone?
The IUPAC name of 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone (CID 174544028) is 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone.
What is the SMILES notation for 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone?
The canonical SMILES for 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone is CC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)C1CN1C3.
What is the InChIKey of 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone?
The InChIKey is NNFNECUXFOZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-10-15(11(2)22)16(12-6-4-3-5-7-12)18-17-13-8-21(13)9-14(17)23-19(18)20-10/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone?
1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone has a molecular weight of 320.42 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone is sourced from PubChem (CID 174544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).