methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

C26H24BrF3N6O6S3 — CID 90709353

IUPACmethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.COC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H15BrN2O3S.C11H9F3N4O3S2/c1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;1-4-3-5(6(22-4)7(19)21-2)15-9(20)16-10-18-17-8(23-10)11(12,13)14/h3-7H,8H2,1-2H3,(H2,17,18,20);3H,1-2H3,(H2,15,16,18,20)
InChIKeyBMLUBRCSOHGYPN-UHFFFAOYSA-N
MW749.61 g/mol
LogP7.74
Rot. Bonds7

About methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 90709353) has the molecular formula C26H24BrF3N6O6S3 and a molecular weight of 749.61 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID90709353
Molecular FormulaC26H24BrF3N6O6S3
Molecular Weight749.61 g/mol
Exact Mass748.01
IUPAC Namemethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.COC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H15BrN2O3S.C11H9F3N4O3S2/c1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;1-4-3-5(6(22-4)7(19)21-2)15-9(20)16-10-18-17-8(23-10)11(12,13)14/h3-7H,8H2,1-2H3,(H2,17,18,20);3H,1-2H3,(H2,15,16,18,20)
InChIKeyBMLUBRCSOHGYPN-UHFFFAOYSA-N
XLogP7.74
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.61
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 158719917
methyl 5-methyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 90877731
[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-5-methylthiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 158322770
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 11246047
5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate
CID 158458613
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1399512
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 167819469
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 3535317
2-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 690614

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (CID 90709353) is methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sc(C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.COC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is BMLUBRCSOHGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S.C11H9F3N4O3S2/c1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;1-4-3-5(6(22-4)7(19)21-2)15-9(20)16-10-18-17-8(23-10)11(12,13)14/h3-7H,8H2,1-2H3,(H2,17,18,20);3H,1-2H3,(H2,15,16,18,20).
What are the key properties of methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 749.61 g/mol, XLogP of 7.74, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 90709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).