13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

C21H19N3O3S — CID 19913666

IUPAC13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCOC1CN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2sccc2CN3)C1
InChIInChI=1S/C21H19N3O3S/c1-27-15-11-23(12-15)20(25)17-9-16(13-5-3-2-4-6-13)21(26)24-18(17)19-14(10-22-24)7-8-28-19/h2-9,15,22H,10-12H2,1H3
InChIKeyPBYZGFMHQFCMFQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.77
Rot. Bonds3

About 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (PubChem CID 19913666) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.

Molecular Properties

Compound Name13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
PubChem CID19913666
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCOC1CN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2sccc2CN3)C1
InChIInChI=1S/C21H19N3O3S/c1-27-15-11-23(12-15)20(25)17-9-16(13-5-3-2-4-6-13)21(26)24-18(17)19-14(10-22-24)7-8-28-19/h2-9,15,22H,10-12H2,1H3
InChIKeyPBYZGFMHQFCMFQ-UHFFFAOYSA-N
XLogP2.77
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The IUPAC name of 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (CID 19913666) is 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.
What is the SMILES notation for 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The canonical SMILES for 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is COC1CN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2sccc2CN3)C1.
What is the InChIKey of 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The InChIKey is PBYZGFMHQFCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-15-11-23(12-15)20(25)17-9-16(13-5-3-2-4-6-13)21(26)24-18(17)19-14(10-22-24)7-8-28-19/h2-9,15,22H,10-12H2,1H3.
What are the key properties of 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one has a molecular weight of 393.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methoxyazetidine-1-carbonyl)-11-phenyl-3-thia-8,9-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is sourced from PubChem (CID 19913666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).