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

C25H26N2O4S2 — CID 19188442

IUPACethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C25H26N2O4S2/c1-3-30-24(29)22-20(18-13-11-17(2)12-14-18)16-33-23(22)27-25(32)26-21(28)10-7-15-31-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyCVMLMVQGOYXXJB-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.57
Rot. Bonds9

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

ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19188442) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19188442
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Nameethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C25H26N2O4S2/c1-3-30-24(29)22-20(18-13-11-17(2)12-14-18)16-33-23(22)27-25(32)26-21(28)10-7-15-31-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyCVMLMVQGOYXXJB-UHFFFAOYSA-N
XLogP5.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19188491
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
CID 19188053
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate (CID 19188442) is ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)CCCOc1ccccc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is CVMLMVQGOYXXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-3-30-24(29)22-20(18-13-11-17(2)12-14-18)16-33-23(22)27-25(32)26-21(28)10-7-15-31-19-8-5-4-6-9-19/h4-6,8-9,11-14,16H,3,7,10,15H2,1-2H3,(H2,26,27,28,32).
What are the key properties of ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19188442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).