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

C14H12N4O3S2 — CID 87626547

IUPAC9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3cccnc3)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H12N4O3S2/c15-13(19)11-12-8(9-6-17(11)14(20)18(9)21-22)4-10(23-12)7-2-1-3-16-5-7/h1-5,9,11,22H,6H2,(H2,15,19)
InChIKeyUXGXIBYLEGJWKS-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.91
Rot. Bonds3

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

9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 87626547) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID87626547
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC Name9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)C1c2sc(-c3cccnc3)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H12N4O3S2/c15-13(19)11-12-8(9-6-17(11)14(20)18(9)21-22)4-10(23-12)7-2-1-3-16-5-7/h1-5,9,11,22H,6H2,(H2,15,19)
InChIKeyUXGXIBYLEGJWKS-UHFFFAOYSA-N
XLogP1.91
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide with MolForge

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Related Compounds

(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68930505
4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 87626025
(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68931304
methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 87626516
4-(4-fluorophenyl)-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149022
13-oxo-14-prop-2-enoxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxamide
CID 146313415
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
4-ethenyl-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69147604
5-pyridin-3-ylthiophene-2-carboxamide
CID 142116945
1-(4-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 175830062
2-(5-amino-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 121214144
N-(5-pyridin-3-yl-1,3-thiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
CID 168958121

Frequently Asked Questions

What is the IUPAC name of 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 87626547) is 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-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-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is NC(=O)C1c2sc(-c3cccnc3)cc2C2CN1C(=O)N2OS.
What is the InChIKey of 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is UXGXIBYLEGJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c15-13(19)11-12-8(9-6-17(11)14(20)18(9)21-22)4-10(23-12)7-2-1-3-16-5-7/h1-5,9,11,22H,6H2,(H2,15,19).
What are the key properties of 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 87626547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).