2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate

C14H15N2O3S2- — CID 11860490

IUPAC2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
SMILESO=C([O-])CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C14H16N2O3S2/c17-12-3-1-2-11-10-4-9(6-16(11)12)5-15(7-10)14(20)21-8-13(18)19/h1-3,9-10H,4-8H2,(H,18,19)/p-1/t9-,10+/m0/s1
InChIKeyDFHGBKJKGOWVKZ-VHSXEESVSA-M
MW323.42 g/mol
LogP0.04
Rot. Bonds2

About 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate

2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate (PubChem CID 11860490) has the molecular formula C14H15N2O3S2- and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
PubChem CID11860490
Molecular FormulaC14H15N2O3S2-
Molecular Weight323.42 g/mol
Exact Mass323.05
IUPAC Name2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
SMILESO=C([O-])CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C14H16N2O3S2/c17-12-3-1-2-11-10-4-9(6-16(11)12)5-15(7-10)14(20)21-8-13(18)19/h1-3,9-10H,4-8H2,(H,18,19)/p-1/t9-,10+/m0/s1
InChIKeyDFHGBKJKGOWVKZ-VHSXEESVSA-M
XLogP0.04
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11861453
(2-amino-2-oxoethyl) (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129199
[2-(4-bromophenyl)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101964
[2-(4-fluorophenyl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129253
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101927
[2-(4-bromoanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129317
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128991
[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129212
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128960
[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101987
[2-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129057
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129176

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate?
The IUPAC name of 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate (CID 11860490) is 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate.
What is the SMILES notation for 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate?
The canonical SMILES for 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate is O=C([O-])CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate?
The InChIKey is DFHGBKJKGOWVKZ-VHSXEESVSA-M. The full InChI is InChI=1S/C14H16N2O3S2/c17-12-3-1-2-11-10-4-9(6-16(11)12)5-15(7-10)14(20)21-8-13(18)19/h1-3,9-10H,4-8H2,(H,18,19)/p-1/t9-,10+/m0/s1.
What are the key properties of 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate?
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate has a molecular weight of 323.42 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate is sourced from PubChem (CID 11860490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).