ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate

C22H25NO7S2 — CID 4022728

IUPACethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO7S2/c1-3-29-22(26)20-17(15-6-7-15)13-31-21(20)23-18(24)12-30-19(25)10-11-32(27,28)16-8-4-14(2)5-9-16/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,23,24)
InChIKeySEKALFKVWIVCBJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.46
Rot. Bonds10

About ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate (PubChem CID 4022728) has the molecular formula C22H25NO7S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
PubChem CID4022728
Molecular FormulaC22H25NO7S2
Molecular Weight479.58 g/mol
Exact Mass479.11
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO7S2/c1-3-29-22(26)20-17(15-6-7-15)13-31-21(20)23-18(24)12-30-19(25)10-11-32(27,28)16-8-4-14(2)5-9-16/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,23,24)
InChIKeySEKALFKVWIVCBJ-UHFFFAOYSA-N
XLogP3.46
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Methyl 4-(4-fluorophenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2931989
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 762489
Ethyl 2-(acetylamino)-6-formyl-7-(phenylsulfanyl)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1375610
methyl 2-(2-{[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]oxy}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2105155
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483253
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483351
(2-Anilino-2-oxoethyl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483565
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3445623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate (CID 4022728) is ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SEKALFKVWIVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S2/c1-3-29-22(26)20-17(15-6-7-15)13-31-21(20)23-18(24)12-30-19(25)10-11-32(27,28)16-8-4-14(2)5-9-16/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4022728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).