methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C22H24BrN5O5S2 — CID 21166569

IUPACmethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H24BrN5O5S2/c1-12-17(21(31)32-5)19(35-18(12)20(30)27(2)3)24-16(29)11-34-22-26-25-15(28(22)4)10-33-14-8-6-13(23)7-9-14/h6-9H,10-11H2,1-5H3,(H,24,29)
InChIKeyYQTNYLVAWQIJHY-UHFFFAOYSA-N
MW582.50 g/mol
LogP3.75
Rot. Bonds9

About methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 21166569) has the molecular formula C22H24BrN5O5S2 and a molecular weight of 582.50 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID21166569
Molecular FormulaC22H24BrN5O5S2
Molecular Weight582.50 g/mol
Exact Mass581.04
IUPAC Namemethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H24BrN5O5S2/c1-12-17(21(31)32-5)19(35-18(12)20(30)27(2)3)24-16(29)11-34-22-26-25-15(28(22)4)10-33-14-8-6-13(23)7-9-14/h6-9H,10-11H2,1-5H3,(H,24,29)
InChIKeyYQTNYLVAWQIJHY-UHFFFAOYSA-N
XLogP3.75
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 21165898
methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305297
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19632609
2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 21166551
dimethyl 5-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17265243
dimethyl 5-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19634463
methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19731816
methyl 2-[[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19730910
methyl 2-[[2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19729105
methyl 5-(dimethylcarbamoyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19720741
propan-2-yl 5-carbamoyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19733396
dimethyl 5-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19732505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 21166569) is methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is YQTNYLVAWQIJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O5S2/c1-12-17(21(31)32-5)19(35-18(12)20(30)27(2)3)24-16(29)11-34-22-26-25-15(28(22)4)10-33-14-8-6-13(23)7-9-14/h6-9H,10-11H2,1-5H3,(H,24,29).
What are the key properties of methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 582.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 21166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).