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

C23H28N4O5S2 — CID 19633344

IUPACmethyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2CC)c1C(=O)OC
InChIInChI=1S/C23H28N4O5S2/c1-6-17-14(3)34-21(20(17)22(29)31-5)24-19(28)13-33-23-26-25-18(27(23)7-2)12-32-16-10-8-15(30-4)9-11-16/h8-11H,6-7,12-13H2,1-5H3,(H,24,28)
InChIKeyNGCQJCQFNSHOIT-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.34
Rot. Bonds11

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

methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19633344) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19633344
Molecular FormulaC23H28N4O5S2
Molecular Weight504.63 g/mol
Exact Mass504.15
IUPAC Namemethyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2CC)c1C(=O)OC
InChIInChI=1S/C23H28N4O5S2/c1-6-17-14(3)34-21(20(17)22(29)31-5)24-19(28)13-33-23-26-25-18(27(23)7-2)12-32-16-10-8-15(30-4)9-11-16/h8-11H,6-7,12-13H2,1-5H3,(H,24,28)
InChIKeyNGCQJCQFNSHOIT-UHFFFAOYSA-N
XLogP4.34
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

methyl 4-ethyl-5-methyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 21165471
methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19732262
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304536
ethyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17305039
methyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 21165414
methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3182000
ethyl 2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265344
methyl 2-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19634700
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
methyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17304533
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19632168
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19632181

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of 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) is methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2CC)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is NGCQJCQFNSHOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-6-17-14(3)34-21(20(17)22(29)31-5)24-19(28)13-33-23-26-25-18(27(23)7-2)12-32-16-10-8-15(30-4)9-11-16/h8-11H,6-7,12-13H2,1-5H3,(H,24,28).
What are the key properties of methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19633344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).