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

C18H21NO3S — CID 2483445

IUPAC(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(C)ccc1C
InChIInChI=1S/C18H21NO3S/c1-10-6-7-11(2)15(8-10)9-22-18(21)16-12(3)13(4)23-17(16)19-14(5)20/h6-8H,9H2,1-5H3,(H,19,20)
InChIKeyQOPOBIHTXKLVEX-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.30
Rot. Bonds4

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

(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483445) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483445
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(C)ccc1C
InChIInChI=1S/C18H21NO3S/c1-10-6-7-11(2)15(8-10)9-22-18(21)16-12(3)13(4)23-17(16)19-14(5)20/h6-8H,9H2,1-5H3,(H,19,20)
InChIKeyQOPOBIHTXKLVEX-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2633491
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 39882327
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278585
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483482

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483445) is (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cc(C)ccc1C.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QOPOBIHTXKLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-10-6-7-11(2)15(8-10)9-22-18(21)16-12(3)13(4)23-17(16)19-14(5)20/h6-8H,9H2,1-5H3,(H,19,20).
What are the key properties of (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).