[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C19H19ClN4O2S2 — CID 23101987

IUPAC[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESO=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1cccc(Cl)n1
InChIInChI=1S/C19H19ClN4O2S2/c20-15-4-2-5-16(21-15)22-17(25)11-28-19(27)23-8-12-7-13(10-23)14-3-1-6-18(26)24(14)9-12/h1-6,12-13H,7-11H2,(H,21,22,25)
InChIKeyNHNSVEGLUJJAHX-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.97
Rot. Bonds3

About [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 23101987) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID23101987
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC Name[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESO=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1cccc(Cl)n1
InChIInChI=1S/C19H19ClN4O2S2/c20-15-4-2-5-16(21-15)22-17(25)11-28-19(27)23-8-12-7-13(10-23)14-3-1-6-18(26)24(14)9-12/h1-6,12-13H,7-11H2,(H,21,22,25)
InChIKeyNHNSVEGLUJJAHX-UHFFFAOYSA-N
XLogP2.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The IUPAC name of [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) is [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.
What is the SMILES notation for [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The canonical SMILES for [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1cccc(Cl)n1.
What is the InChIKey of [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The InChIKey is NHNSVEGLUJJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c20-15-4-2-5-16(21-15)22-17(25)11-28-19(27)23-8-12-7-13(10-23)14-3-1-6-18(26)24(14)9-12/h1-6,12-13H,7-11H2,(H,21,22,25).
What are the key properties of [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 434.97 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 23101987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).