9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide

C14H13N5O3S — CID 87625912

IUPAC9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide
SMILESNC(=O)C1c2nn(-c3ccccc3)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H13N5O3S/c15-13(20)12-11-9(10-7-17(12)14(21)19(10)22-23)6-18(16-11)8-4-2-1-3-5-8/h1-6,10,12,23H,7H2,(H2,15,20)
InChIKeyGIIYZCDBJYPRKO-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.97
Rot. Bonds3

About 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide

9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide (PubChem CID 87625912) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide.

Molecular Properties

Compound Name9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide
PubChem CID87625912
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide
SMILESNC(=O)C1c2nn(-c3ccccc3)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H13N5O3S/c15-13(20)12-11-9(10-7-17(12)14(21)19(10)22-23)6-18(16-11)8-4-2-1-3-5-8/h1-6,10,12,23H,7H2,(H2,15,20)
InChIKeyGIIYZCDBJYPRKO-UHFFFAOYSA-N
XLogP0.97
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.97
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'}

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Related Compounds

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
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
CID 69147859
(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate
CID 69150341
methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
CID 10006999
methyl 9-oxo-4-(phenylcarbamoyl)-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
CID 68931310
(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
(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 87319456
1-phenylaziridine-2-carboxamide
CID 45084640
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519
(3R)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163079
(3S)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163078
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

Frequently Asked Questions

What is the IUPAC name of 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide?
The IUPAC name of 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide (CID 87625912) is 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide.
What is the SMILES notation for 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide?
The canonical SMILES for 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide is NC(=O)C1c2nn(-c3ccccc3)cc2C2CN1C(=O)N2OS.
What is the InChIKey of 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide?
The InChIKey is GIIYZCDBJYPRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c15-13(20)12-11-9(10-7-17(12)14(21)19(10)22-23)6-18(16-11)8-4-2-1-3-5-8/h1-6,10,12,23H,7H2,(H2,15,20).
What are the key properties of 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide?
9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide is sourced from PubChem (CID 87625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).