methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate

C28H26N2O3S — CID 22197466

IUPACmethyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26N2O3S/c1-33-28(32)26-24(23-15-9-4-10-16-23)20-34-27(26)29-25(31)19-30(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20H,17-19H2,1H3,(H,29,31)
InChIKeyQLEXQDFCUVOSOD-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.84
Rot. Bonds9

About methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22197466) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22197466
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Namemethyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26N2O3S/c1-33-28(32)26-24(23-15-9-4-10-16-23)20-34-27(26)29-25(31)19-30(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20H,17-19H2,1H3,(H,29,31)
InChIKeyQLEXQDFCUVOSOD-UHFFFAOYSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 2-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22196104
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 2778225
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28866266
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22197466) is methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is QLEXQDFCUVOSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-33-28(32)26-24(23-15-9-4-10-16-23)20-34-27(26)29-25(31)19-30(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20H,17-19H2,1H3,(H,29,31).
What are the key properties of methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).