ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

C18H19NO5S — CID 1105822

IUPACethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyQJIGPMXRLQKCFK-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.45
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 1105822) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
PubChem CID1105822
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyQJIGPMXRLQKCFK-UHFFFAOYSA-N
XLogP3.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
CID 1181173
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
Methyl 2-(2-furylcarbonylamino)-5-methylthiophene-3-carboxylate
CID 1246438
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 2603958
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 4786402
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
Methyl 5-[(dimethylamino)carbonyl]-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate
CID 903699
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
2-[[2-furanyl(oxo)methyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
CID 718799
Ethyl 5-amino-4-((2-methoxyphenyl)carbamoyl)-3-methylthiophene-2-carboxylate
CID 828966

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (CID 1105822) is ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QJIGPMXRLQKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).