ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate

C25H26N2O5S2 — CID 19188444

IUPACethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-3-31-24(29)22-20(17-11-13-18(30-2)14-12-17)16-34-23(22)27-25(33)26-21(28)10-7-15-32-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,33)
InChIKeyICLSJXFIQDYERS-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.27
Rot. Bonds10

About ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19188444) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19188444
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-3-31-24(29)22-20(17-11-13-18(30-2)14-12-17)16-34-23(22)27-25(33)26-21(28)10-7-15-32-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,33)
InChIKeyICLSJXFIQDYERS-UHFFFAOYSA-N
XLogP5.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19188491
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate (CID 19188444) is ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is ICLSJXFIQDYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-3-31-24(29)22-20(17-11-13-18(30-2)14-12-17)16-34-23(22)27-25(33)26-21(28)10-7-15-32-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,33).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19188444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).