ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H20N2O4S3 — CID 2574257

IUPACethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cs2)sc(C(C)=O)c1C
InChIInChI=1S/C21H20N2O4S3/c1-4-27-20(26)17-12(2)18(13(3)24)30-19(17)23-16(25)11-29-21-22-15(10-28-21)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,25)
InChIKeyLBVHWHIFYKFNSJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.29
Rot. Bonds8

About ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2574257) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2574257
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cs2)sc(C(C)=O)c1C
InChIInChI=1S/C21H20N2O4S3/c1-4-27-20(26)17-12(2)18(13(3)24)30-19(17)23-16(25)11-29-21-22-15(10-28-21)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,25)
InChIKeyLBVHWHIFYKFNSJ-UHFFFAOYSA-N
XLogP5.29
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
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CID 45134660
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
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CID 3166174
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CID 1185690
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
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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
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532050

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2574257) is ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cs2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LBVHWHIFYKFNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c1-4-27-20(26)17-12(2)18(13(3)24)30-19(17)23-16(25)11-29-21-22-15(10-28-21)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2574257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).