(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C20H23NO5S — CID 2633491

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C20H23NO5S/c1-6-25-17-8-7-15(12(3)22)9-16(17)10-26-20(24)18-11(2)13(4)27-19(18)21-14(5)23/h7-9H,6,10H2,1-5H3,(H,21,23)
InChIKeyXWBXKKFQLAWIFY-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.28
Rot. Bonds7

About (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2633491) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2633491
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C20H23NO5S/c1-6-25-17-8-7-15(12(3)22)9-16(17)10-26-20(24)18-11(2)13(4)27-19(18)21-14(5)23/h7-9H,6,10H2,1-5H3,(H,21,23)
InChIKeyXWBXKKFQLAWIFY-UHFFFAOYSA-N
XLogP4.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514166
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
methyl 2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5139669
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 39882327
(5-acetyl-2-ethoxyphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878744

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2633491) is (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CCOc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc(C)c1C.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XWBXKKFQLAWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-6-25-17-8-7-15(12(3)22)9-16(17)10-26-20(24)18-11(2)13(4)27-19(18)21-14(5)23/h7-9H,6,10H2,1-5H3,(H,21,23).
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2633491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).