methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate

C12H13N3O4S — CID 129275115

IUPACmethyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)OC
InChIInChI=1S/C12H13N3O4S/c1-3-4-19-15-7-5-14(12(15)17)9(11(16)18-2)8-10(7)20-6-13-8/h3,6-7,9H,1,4-5H2,2H3/t7-,9-/m0/s1
InChIKeyZTIKGJBBZDNQCC-CBAPKCEASA-N
MW295.32 g/mol
LogP1.27
Rot. Bonds4

About methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate

methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate (PubChem CID 129275115) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
PubChem CID129275115
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Namemethyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)OC
InChIInChI=1S/C12H13N3O4S/c1-3-4-19-15-7-5-14(12(15)17)9(11(16)18-2)8-10(7)20-6-13-8/h3,6-7,9H,1,4-5H2,2H3/t7-,9-/m0/s1
InChIKeyZTIKGJBBZDNQCC-CBAPKCEASA-N
XLogP1.27
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The IUPAC name of methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate (CID 129275115) is methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The canonical SMILES for methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate is C=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)OC.
What is the InChIKey of methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The InChIKey is ZTIKGJBBZDNQCC-CBAPKCEASA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-4-19-15-7-5-14(12(15)17)9(11(16)18-2)8-10(7)20-6-13-8/h3,6-7,9H,1,4-5H2,2H3/t7-,9-/m0/s1.
What are the key properties of methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate is sourced from PubChem (CID 129275115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).