2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C22H23N3O5S2 — CID 3410706

IUPAC2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc(C(N)=O)c1C
InChIInChI=1S/C22H23N3O5S2/c1-12-10-17(24-15-7-5-4-6-14(12)15)31-11-16(26)25-21-18(22(28)30-9-8-29-3)13(2)19(32-21)20(23)27/h4-7,10H,8-9,11H2,1-3H3,(H2,23,27)(H,25,26)
InChIKeyNTJKZKUBXDZRBI-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.55
Rot. Bonds9

About 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 3410706) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID3410706
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc(C(N)=O)c1C
InChIInChI=1S/C22H23N3O5S2/c1-12-10-17(24-15-7-5-4-6-14(12)15)31-11-16(26)25-21-18(22(28)30-9-8-29-3)13(2)19(32-21)20(23)27/h4-7,10H,8-9,11H2,1-3H3,(H2,23,27)(H,25,26)
InChIKeyNTJKZKUBXDZRBI-UHFFFAOYSA-N
XLogP3.55
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 4569888
ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 42326992
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
4-O-ethyl 2-O-methyl 5-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 25390301
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 16519933
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 3410706) is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is NTJKZKUBXDZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-12-10-17(24-15-7-5-4-6-14(12)15)31-11-16(26)25-21-18(22(28)30-9-8-29-3)13(2)19(32-21)20(23)27/h4-7,10H,8-9,11H2,1-3H3,(H2,23,27)(H,25,26).
What are the key properties of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3410706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).