methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate

C17H16N4O3S2 — CID 100761274

IUPACmethyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccs3)no2)c1C
InChIInChI=1S/C17H16N4O3S2/c1-10-11(16(22)23-2)5-3-6-12(10)19-17(25)18-9-14-20-15(21-24-14)13-7-4-8-26-13/h3-8H,9H2,1-2H3,(H2,18,19,25)
InChIKeyUNMFSCPPQIKJSA-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.38
Rot. Bonds5

About methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate

methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate (PubChem CID 100761274) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
PubChem CID100761274
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccs3)no2)c1C
InChIInChI=1S/C17H16N4O3S2/c1-10-11(16(22)23-2)5-3-6-12(10)19-17(25)18-9-14-20-15(21-24-14)13-7-4-8-26-13/h3-8H,9H2,1-2H3,(H2,18,19,25)
InChIKeyUNMFSCPPQIKJSA-UHFFFAOYSA-N
XLogP3.38
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 95161788
1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761182
1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761175
2-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 93173363
N-(2,3-dimethylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612290
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 92801395
2-(3,5-dimethylphenoxy)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132653876
3-(3,5-dimethoxyphenyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 51127201
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
2,3,4-trifluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110293449
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate (CID 100761274) is methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCc2nc(-c3cccs3)no2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The InChIKey is UNMFSCPPQIKJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-10-11(16(22)23-2)5-3-6-12(10)19-17(25)18-9-14-20-15(21-24-14)13-7-4-8-26-13/h3-8H,9H2,1-2H3,(H2,18,19,25).
What are the key properties of methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100761274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).