ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H18N2O3S2 — CID 2467742

IUPACethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc(-c3cc4ccccc4o3)cs2)sc(C)c1C
InChIInChI=1S/C20H18N2O3S2/c1-4-24-19(23)17-11(2)12(3)27-18(17)22-20-21-14(10-26-20)16-9-13-7-5-6-8-15(13)25-16/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyALINAAFVSOZJGE-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.15
Rot. Bonds5

About ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2467742) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2467742
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Nameethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc(-c3cc4ccccc4o3)cs2)sc(C)c1C
InChIInChI=1S/C20H18N2O3S2/c1-4-24-19(23)17-11(2)12(3)27-18(17)22-20-21-14(10-26-20)16-9-13-7-5-6-8-15(13)25-16/h5-10H,4H2,1-3H3,(H,21,22)
InChIKeyALINAAFVSOZJGE-UHFFFAOYSA-N
XLogP6.15
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60528485
4-(1-benzofuran-2-yl)-N-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 684498
ethyl 2-(1-benzofuran-2-carbonylamino)-1,3-thiazole-4-carboxylate
CID 2308234
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 33004368
methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 53451720
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 8702507
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 2-(1-benzofuran-2-ylsulfonylamino)-1,3-thiazole-4-carboxylate
CID 87157744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2467742) is ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(Nc2nc(-c3cc4ccccc4o3)cs2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ALINAAFVSOZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-4-24-19(23)17-11(2)12(3)27-18(17)22-20-21-14(10-26-20)16-9-13-7-5-6-8-15(13)25-16/h5-10H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2467742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).