[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129346) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99129346
Molecular Formula	C19H19ClN4O2S2
Molecular Weight	434.97 g/mol
Exact Mass	434.06
IUPAC Name	[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)cn1
InChI	InChI=1S/C19H19ClN4O2S2/c20-14-4-5-16(21-7-14)22-17(25)11-28-19(27)23-8-12-6-13(10-23)15-2-1-3-18(26)24(15)9-12/h1-5,7,12-13H,6,8-11H2,(H,21,22,25)/t12-,13-/m0/s1
InChIKey	NGHZHDKFNAPOEH-STQMWFEESA-N
XLogP	2.97
TPSA	67.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129346) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Cl)cn1.

What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is NGHZHDKFNAPOEH-STQMWFEESA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c20-14-4-5-16(21-7-14)22-17(25)11-28-19(27)23-8-12-6-13(10-23)15-2-1-3-18(26)24(15)9-12/h1-5,7,12-13H,6,8-11H2,(H,21,22,25)/t12-,13-/m0/s1.

What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).