methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C24H20N2O5S — CID 19199948

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)cc1
InChIInChI=1S/C24H20N2O5S/c1-3-14-8-10-15(11-9-14)18-13-32-21(20(18)24(30)31-2)25-19(27)12-26-22(28)16-6-4-5-7-17(16)23(26)29/h4-11,13H,3,12H2,1-2H3,(H,25,27)
InChIKeyUKRJVLIRVROSHY-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 19199948) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID19199948
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)cc1
InChIInChI=1S/C24H20N2O5S/c1-3-14-8-10-15(11-9-14)18-13-32-21(20(18)24(30)31-2)25-19(27)12-26-22(28)16-6-4-5-7-17(16)23(26)29/h4-11,13H,3,12H2,1-2H3,(H,25,27)
InChIKeyUKRJVLIRVROSHY-UHFFFAOYSA-N
XLogP4.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7166886
methyl 4-(4-ethylphenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19228963
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3581620
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 19199948) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCc1ccc(-c2csc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is UKRJVLIRVROSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-3-14-8-10-15(11-9-14)18-13-32-21(20(18)24(30)31-2)25-19(27)12-26-22(28)16-6-4-5-7-17(16)23(26)29/h4-11,13H,3,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).