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

C23H28N4O4S2 — CID 19637165

IUPACmethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)sc(C)c1C
InChIInChI=1S/C23H28N4O4S2/c1-12-8-13(2)10-17(9-12)31-15(4)20-25-26-23(27(20)6)32-11-18(28)24-21-19(22(29)30-7)14(3)16(5)33-21/h8-10,15H,11H2,1-7H3,(H,24,28)
InChIKeyKKYONNCBKXUACR-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.77
Rot. Bonds8

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

methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19637165) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19637165
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Namemethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)sc(C)c1C
InChIInChI=1S/C23H28N4O4S2/c1-12-8-13(2)10-17(9-12)31-15(4)20-25-26-23(27(20)6)32-11-18(28)24-21-19(22(29)30-7)14(3)16(5)33-21/h8-10,15H,11H2,1-7H3,(H,24,28)
InChIKeyKKYONNCBKXUACR-UHFFFAOYSA-N
XLogP4.77
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19637167
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17306953
methyl 2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19640432
methyl 5-carbamoyl-2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636822
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
methyl 2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19636835
diethyl 5-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19641387
methyl 2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19636119
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
ethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19637157
dimethyl 3-methyl-5-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19717026
methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17307233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19637165) is methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3cc(C)cc(C)c3)n2C)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KKYONNCBKXUACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-12-8-13(2)10-17(9-12)31-15(4)20-25-26-23(27(20)6)32-11-18(28)24-21-19(22(29)30-7)14(3)16(5)33-21/h8-10,15H,11H2,1-7H3,(H,24,28).
What are the key properties of methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 488.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19637165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).