ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate

C21H19N3O4S — CID 55632896

IUPACethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)nc1C
InChIInChI=1S/C21H19N3O4S/c1-3-27-20(26)15-5-6-16(22-12(15)2)19(25)24-21-23-17(11-29-21)13-4-7-18-14(10-13)8-9-28-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24,25)
InChIKeyFUGSTIFSZYPNRH-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.88
Rot. Bonds5

About ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55632896) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55632896
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)nc1C
InChIInChI=1S/C21H19N3O4S/c1-3-27-20(26)15-5-6-16(22-12(15)2)19(25)24-21-23-17(11-29-21)13-4-7-18-14(10-13)8-9-28-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24,25)
InChIKeyFUGSTIFSZYPNRH-UHFFFAOYSA-N
XLogP3.88
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

4-chloro-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 38937157
2-amino-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 119699067
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822142
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17394900
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119699050
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 112808676
methyl 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 121339129
(2R)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 30094774
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357
3-cyano-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]benzamide
CID 35847762
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55776175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate (CID 55632896) is ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)nc1C.
What is the InChIKey of ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is FUGSTIFSZYPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-27-20(26)15-5-6-16(22-12(15)2)19(25)24-21-23-17(11-29-21)13-4-7-18-14(10-13)8-9-28-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55632896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).