methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

C10H11N5O5S — CID 87626516

IUPACmethyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESCOC(=O)C1c2c(cnn2C(N)=O)C2CN1C(=O)N2OS
InChIInChI=1S/C10H11N5O5S/c1-19-8(16)7-6-4(2-12-14(6)9(11)17)5-3-13(7)10(18)15(5)20-21/h2,5,7,21H,3H2,1H3,(H2,11,17)
InChIKeyQZJJFAFSTCPSRU-UHFFFAOYSA-N
MW313.30 g/mol
LogP-0.41
Rot. Bonds2

About methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate (PubChem CID 87626516) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
PubChem CID87626516
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Namemethyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESCOC(=O)C1c2c(cnn2C(N)=O)C2CN1C(=O)N2OS
InChIInChI=1S/C10H11N5O5S/c1-19-8(16)7-6-4(2-12-14(6)9(11)17)5-3-13(7)10(18)15(5)20-21/h2,5,7,21H,3H2,1H3,(H2,11,17)
InChIKeyQZJJFAFSTCPSRU-UHFFFAOYSA-N
XLogP-0.41
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The IUPAC name of 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) is methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is COC(=O)C1c2c(cnn2C(N)=O)C2CN1C(=O)N2OS.
What is the InChIKey of methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The InChIKey is QZJJFAFSTCPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c1-19-8(16)7-6-4(2-12-14(6)9(11)17)5-3-13(7)10(18)15(5)20-21/h2,5,7,21H,3H2,1H3,(H2,11,17).
What are the key properties of methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate has a molecular weight of 313.30 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is sourced from PubChem (CID 87626516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).