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

C19H17Cl2N3O2S — CID 6575478

IUPAC2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
SMILESO=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2S/c20-13-4-5-14(15(21)7-13)18(26)22-19(27)23-8-11-6-12(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,22,26,27)/t11-,12+/m0/s1
InChIKeyVARQQTKKMLANOU-NWDGAFQWSA-N
MW422.34 g/mol
LogP3.29
Rot. Bonds1

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

2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide (PubChem CID 6575478) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
PubChem CID6575478
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
SMILESO=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2S/c20-13-4-5-14(15(21)7-13)18(26)22-19(27)23-8-11-6-12(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,22,26,27)/t11-,12+/m0/s1
InChIKeyVARQQTKKMLANOU-NWDGAFQWSA-N
XLogP3.29
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide with MolForge

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Related Compounds

N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
CID 163073480
N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)pyridine-3-carboxamide
CID 3777205
N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
CID 6568035
methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
CID 5298947
4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 6575271
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
N-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
CID 18397875
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101909
(1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 131664581
[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
11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4968077
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide (CID 6575478) is 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide is O=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide?
The InChIKey is VARQQTKKMLANOU-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c20-13-4-5-14(15(21)7-13)18(26)22-19(27)23-8-11-6-12(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,22,26,27)/t11-,12+/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide?
2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide has a molecular weight of 422.34 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide is sourced from PubChem (CID 6575478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).