ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C20H21NO6S — CID 7863303

IUPACethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1CC1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(24)17-15(12-6-8-14(25-2)9-7-12)11-28-18(17)21-16(22)10-27-19(23)13-4-5-13/h6-9,11,13H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyPDERWPYAGCECHG-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.49
Rot. Bonds8

About ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 7863303) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID7863303
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1CC1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(24)17-15(12-6-8-14(25-2)9-7-12)11-28-18(17)21-16(22)10-27-19(23)13-4-5-13/h6-9,11,13H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyPDERWPYAGCECHG-UHFFFAOYSA-N
XLogP3.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55569014
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
CID 23852143
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 7863303) is ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1CC1.
What is the InChIKey of ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is PDERWPYAGCECHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-26-20(24)17-15(12-6-8-14(25-2)9-7-12)11-28-18(17)21-16(22)10-27-19(23)13-4-5-13/h6-9,11,13H,3-5,10H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 7863303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).