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

C21H22Cl2N4O4S2 — CID 19632938

IUPACmethyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1C(=O)OC
InChIInChI=1S/C21H22Cl2N4O4S2/c1-5-13-11(2)33-19(18(13)20(29)30-4)24-17(28)10-32-21-26-25-16(27(21)3)9-31-15-7-6-12(22)8-14(15)23/h6-8H,5,9-10H2,1-4H3,(H,24,28)
InChIKeyNKLOQLBEBKPUQH-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.15
Rot. Bonds9

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

methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 19632938) has the molecular formula C21H22Cl2N4O4S2 and a molecular weight of 529.47 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID19632938
Molecular FormulaC21H22Cl2N4O4S2
Molecular Weight529.47 g/mol
Exact Mass528.05
IUPAC Namemethyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1C(=O)OC
InChIInChI=1S/C21H22Cl2N4O4S2/c1-5-13-11(2)33-19(18(13)20(29)30-4)24-17(28)10-32-21-26-25-16(27(21)3)9-31-15-7-6-12(22)8-14(15)23/h6-8H,5,9-10H2,1-4H3,(H,24,28)
InChIKeyNKLOQLBEBKPUQH-UHFFFAOYSA-N
XLogP5.15
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19632954
methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 17305236
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17305237
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19715666
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
diethyl 5-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19633044
N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633014
methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19633344
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632945
methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284732
methyl 2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17302636
methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17307713

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 19632938) is methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is NKLOQLBEBKPUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4S2/c1-5-13-11(2)33-19(18(13)20(29)30-4)24-17(28)10-32-21-26-25-16(27(21)3)9-31-15-7-6-12(22)8-14(15)23/h6-8H,5,9-10H2,1-4H3,(H,24,28).
What are the key properties of methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19632938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).