methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate

C20H20ClN3O3S — CID 5298947

IUPACmethyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-19(26)15-8-14(5-6-16(15)21)22-20(28)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,28)/t12-,13-/m0/s1
InChIKeyDPFBLCUYQQWZOC-STQMWFEESA-N
MW417.92 g/mol
LogP3.10
Rot. Bonds2

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

methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate (PubChem CID 5298947) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
PubChem CID5298947
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Namemethyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-19(26)15-8-14(5-6-16(15)21)22-20(28)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,28)/t12-,13-/m0/s1
InChIKeyDPFBLCUYQQWZOC-STQMWFEESA-N
XLogP3.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate
CID 73254401
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1R,9R)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064299
6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3698056
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
methyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6568969
(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154809287
N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3328961

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate?
The IUPAC name of 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) is methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate is COC(=O)c1cc(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate?
The InChIKey is DPFBLCUYQQWZOC-STQMWFEESA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-27-19(26)15-8-14(5-6-16(15)21)22-20(28)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,28)/t12-,13-/m0/s1.
What are the key properties of methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate?
methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate has a molecular weight of 417.92 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate is sourced from PubChem (CID 5298947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).