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

C21H24N4O5S2 — CID 19640103

IUPACmethyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(OC)cc2)n1C
InChIInChI=1S/C21H24N4O5S2/c1-12-10-16(20(27)29-5)19(32-12)22-17(26)11-31-21-24-23-18(25(21)3)13(2)30-15-8-6-14(28-4)7-9-15/h6-10,13H,11H2,1-5H3,(H,22,26)
InChIKeyHVJIXHLUUDDCQU-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.85
Rot. Bonds9

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

methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19640103) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19640103
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(OC)cc2)n1C
InChIInChI=1S/C21H24N4O5S2/c1-12-10-16(20(27)29-5)19(32-12)22-17(26)11-31-21-24-23-18(25(21)3)13(2)30-15-8-6-14(28-4)7-9-15/h6-10,13H,11H2,1-5H3,(H,22,26)
InChIKeyHVJIXHLUUDDCQU-UHFFFAOYSA-N
XLogP3.85
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17306791
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-chloro-5-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43883582
N-(3-cyanothiophen-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640169
ethyl 2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19638204
ethyl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19639745
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
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883677
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640143
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19640217
ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17307103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19640103) is methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(OC)cc2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is HVJIXHLUUDDCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-12-10-16(20(27)29-5)19(32-12)22-17(26)11-31-21-24-23-18(25(21)3)13(2)30-15-8-6-14(28-4)7-9-15/h6-10,13H,11H2,1-5H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.85, 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-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19640103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).