9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C16H12F3N3O3S2 — CID 87626556

IUPAC9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C16H12F3N3O3S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25-26)12(14(20)23)13(8)27-11/h1-5,10,12,26H,6H2,(H2,20,23)
InChIKeyDCRNIZNAKGXLKR-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.53
Rot. Bonds3

About 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 87626556) has the molecular formula C16H12F3N3O3S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID87626556
Molecular FormulaC16H12F3N3O3S2
Molecular Weight415.42 g/mol
Exact Mass415.03
IUPAC Name9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C16H12F3N3O3S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25-26)12(14(20)23)13(8)27-11/h1-5,10,12,26H,6H2,(H2,20,23)
InChIKeyDCRNIZNAKGXLKR-UHFFFAOYSA-N
XLogP3.53
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 87626556) is 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is NC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2C2CN1C(=O)N2OS.
What is the InChIKey of 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is DCRNIZNAKGXLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25-26)12(14(20)23)13(8)27-11/h1-5,10,12,26H,6H2,(H2,20,23).
What are the key properties of 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-10-sulfanyloxy-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 87626556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).