methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C26H24N2O5S — CID 3350229

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-14(2)21(28-24(30)17-12-8-9-13-18(17)25(28)31)22(29)27-23-20(26(32)33-4)19(15(3)34-23)16-10-6-5-7-11-16/h5-14,21H,1-4H3,(H,27,29)
InChIKeyVGRRSQPVUJWKAK-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.77
Rot. Bonds6

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 3350229) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID3350229
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-14(2)21(28-24(30)17-12-8-9-13-18(17)25(28)31)22(29)27-23-20(26(32)33-4)19(15(3)34-23)16-10-6-5-7-11-16/h5-14,21H,1-4H3,(H,27,29)
InChIKeyVGRRSQPVUJWKAK-UHFFFAOYSA-N
XLogP4.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.77
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'}

Analyze methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
methyl (6S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183637
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 3350229) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is VGRRSQPVUJWKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-14(2)21(28-24(30)17-12-8-9-13-18(17)25(28)31)22(29)27-23-20(26(32)33-4)19(15(3)34-23)16-10-6-5-7-11-16/h5-14,21H,1-4H3,(H,27,29).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.77, 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)-3-methylbutanoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3350229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).