15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide

C21H14N2O2S — CID 14459979

IUPAC15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
SMILESO=C(Nc1ccccc1)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H14N2O2S/c24-20(22-13-7-2-1-3-8-13)18-14-9-6-12-17-19(14)23(21(18)25)15-10-4-5-11-16(15)26-17/h1-12,18H,(H,22,24)
InChIKeyOPNFZNUANLMKDV-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.55
Rot. Bonds2

About 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide

15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide (PubChem CID 14459979) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide.

Molecular Properties

Compound Name15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
PubChem CID14459979
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
SMILESO=C(Nc1ccccc1)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H14N2O2S/c24-20(22-13-7-2-1-3-8-13)18-14-9-6-12-17-19(14)23(21(18)25)15-10-4-5-11-16(15)26-17/h1-12,18H,(H,22,24)
InChIKeyOPNFZNUANLMKDV-UHFFFAOYSA-N
XLogP4.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The IUPAC name of 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide (CID 14459979) is 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide.
What is the SMILES notation for 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The canonical SMILES for 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide is O=C(Nc1ccccc1)C1C(=O)N2c3ccccc3Sc3cccc1c32.
What is the InChIKey of 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The InChIKey is OPNFZNUANLMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c24-20(22-13-7-2-1-3-8-13)18-14-9-6-12-17-19(14)23(21(18)25)15-10-4-5-11-16(15)26-17/h1-12,18H,(H,22,24).
What are the key properties of 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxo-N-phenyl-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide is sourced from PubChem (CID 14459979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).