ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

C25H21N3O5S2 — CID 19189121

IUPACethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5S2/c1-2-33-24(32)20-18(15-8-4-3-5-9-15)14-35-21(20)27-25(34)26-19(29)12-13-28-22(30)16-10-6-7-11-17(16)23(28)31/h3-11,14H,2,12-13H2,1H3,(H2,26,27,29,34)
InChIKeyHYXQXUXDGCQHMF-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.09
Rot. Bonds7

About ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19189121) has the molecular formula C25H21N3O5S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
PubChem CID19189121
Molecular FormulaC25H21N3O5S2
Molecular Weight507.59 g/mol
Exact Mass507.09
IUPAC Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5S2/c1-2-33-24(32)20-18(15-8-4-3-5-9-15)14-35-21(20)27-25(34)26-19(29)12-13-28-22(30)16-10-6-7-11-17(16)23(28)31/h3-11,14H,2,12-13H2,1H3,(H2,26,27,29,34)
InChIKeyHYXQXUXDGCQHMF-UHFFFAOYSA-N
XLogP4.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19188491
ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
CID 19184168
ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 4863546
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (CID 19189121) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is HYXQXUXDGCQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S2/c1-2-33-24(32)20-18(15-8-4-3-5-9-15)14-35-21(20)27-25(34)26-19(29)12-13-28-22(30)16-10-6-7-11-17(16)23(28)31/h3-11,14H,2,12-13H2,1H3,(H2,26,27,29,34).
What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19189121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).