9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C17H16N4O8S2 — CID 69149606

IUPAC9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(NCCc1ccncc1)c1cc2c(s1)C(C(=O)O)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C17H16N4O8S2/c22-15(19-6-3-9-1-4-18-5-2-9)12-7-10-11-8-20(13(16(23)24)14(10)30-12)17(25)21(11)29-31(26,27)28/h1-2,4-5,7,11,13H,3,6,8H2,(H,19,22)(H,23,24)(H,26,27,28)
InChIKeySRJUZBGSNHEIFJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP0.77
Rot. Bonds7

About 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 69149606) has the molecular formula C17H16N4O8S2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID69149606
Molecular FormulaC17H16N4O8S2
Molecular Weight468.47 g/mol
Exact Mass468.04
IUPAC Name9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(NCCc1ccncc1)c1cc2c(s1)C(C(=O)O)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C17H16N4O8S2/c22-15(19-6-3-9-1-4-18-5-2-9)12-7-10-11-8-20(13(16(23)24)14(10)30-12)17(25)21(11)29-31(26,27)28/h1-2,4-5,7,11,13H,3,6,8H2,(H,19,22)(H,23,24)(H,26,27,28)
InChIKeySRJUZBGSNHEIFJ-UHFFFAOYSA-N
XLogP0.77
TPSA166.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69150592
(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide
CID 68927731
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149495
sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172778910
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
(1R)-10-oxo-11-prop-2-enoxy-N-(pyridin-4-ylmethyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 69346825
4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373763
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68934829
2-[1-(2-pyridin-4-ylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682944
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
CID 146585797
5-(2-pyridin-4-ylethylcarbamoyl)furan-3-carboxylic acid
CID 104607208

Frequently Asked Questions

What is the IUPAC name of 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 69149606) is 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(NCCc1ccncc1)c1cc2c(s1)C(C(=O)O)N1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is SRJUZBGSNHEIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O8S2/c22-15(19-6-3-9-1-4-18-5-2-9)12-7-10-11-8-20(13(16(23)24)14(10)30-12)17(25)21(11)29-31(26,27)28/h1-2,4-5,7,11,13H,3,6,8H2,(H,19,22)(H,23,24)(H,26,27,28).
What are the key properties of 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 468.47 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 69149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).