[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H24N2O4S — CID 39882327

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-13-14(2)28-19(22-15(3)24)18(13)21(26)27-12-16-6-8-17(9-7-16)20(25)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3,(H,22,24)
InChIKeyVAMNYKWDPJZNQW-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.92
Rot. Bonds5

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 39882327) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID39882327
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-13-14(2)28-19(22-15(3)24)18(13)21(26)27-12-16-6-8-17(9-7-16)20(25)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3,(H,22,24)
InChIKeyVAMNYKWDPJZNQW-UHFFFAOYSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2700889
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 42915280
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 32970535
methyl 1-[2-(2-acetamido-4,5-dimethylthiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7634585
(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2633491
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219375
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 39882327) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VAMNYKWDPJZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-14(2)28-19(22-15(3)24)18(13)21(26)27-12-16-6-8-17(9-7-16)20(25)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3,(H,22,24).
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 39882327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).