ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate

C22H23N3O5S2 — CID 34171843

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2csc(COc3ccc(C)cc3)n2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H23N3O5S2/c1-5-29-22(28)17-13(3)18(20(27)23-4)32-21(17)25-19(26)15-11-31-16(24-15)10-30-14-8-6-12(2)7-9-14/h6-9,11H,5,10H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyYGNIKUDAIVGGJA-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.19
Rot. Bonds8

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 34171843) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID34171843
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2csc(COc3ccc(C)cc3)n2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H23N3O5S2/c1-5-29-22(28)17-13(3)18(20(27)23-4)32-21(17)25-19(26)15-11-31-16(24-15)10-30-14-8-6-12(2)7-9-14/h6-9,11H,5,10H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyYGNIKUDAIVGGJA-UHFFFAOYSA-N
XLogP4.19
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 16572452
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
2-[(4-methylphenoxy)methyl]-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 24529648
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 30758441
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
methyl 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 66376322
2-[(4-methoxyphenoxy)methyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 24712411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate (CID 34171843) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2csc(COc3ccc(C)cc3)n2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is YGNIKUDAIVGGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-5-29-22(28)17-13(3)18(20(27)23-4)32-21(17)25-19(26)15-11-31-16(24-15)10-30-14-8-6-12(2)7-9-14/h6-9,11H,5,10H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 34171843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).