4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H25N3O6S2 — CID 25390301

IUPAC4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3n2CCOC)sc(C(=O)OC)c1C
InChIInChI=1S/C22H25N3O6S2/c1-5-31-20(27)17-13(2)18(21(28)30-4)33-19(17)24-16(26)12-32-22-23-14-8-6-7-9-15(14)25(22)10-11-29-3/h6-9H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyRJKHICDTJRZZIE-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.75
Rot. Bonds10

About 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 25390301) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID25390301
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Name4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3n2CCOC)sc(C(=O)OC)c1C
InChIInChI=1S/C22H25N3O6S2/c1-5-31-20(27)17-13(2)18(21(28)30-4)33-19(17)24-16(26)12-32-22-23-14-8-6-7-9-15(14)25(22)10-11-29-3/h6-9H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyRJKHICDTJRZZIE-UHFFFAOYSA-N
XLogP3.75
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7755576
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926714
4-O-ethyl 2-O-(2-methoxyethyl) 5-(3-indol-1-ylpropanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 84563545
N-(2-acetylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 7043408
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
N-(3-chloro-4-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926754
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 25390301) is 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3n2CCOC)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RJKHICDTJRZZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-5-31-20(27)17-13(2)18(21(28)30-4)33-19(17)24-16(26)12-32-22-23-14-8-6-7-9-15(14)25(22)10-11-29-3/h6-9H,5,10-12H2,1-4H3,(H,24,26).
What are the key properties of 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 25390301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).