ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C23H24N2O4S — CID 112770286

IUPACethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNc1cccc(CO)c1
InChIInChI=1S/C23H24N2O4S/c1-3-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)25-20(27)12-24-18-6-4-5-16(11-18)13-26/h4-11,14,24,26H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyFPWAMVMKZVCRGG-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 112770286) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID112770286
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Nameethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNc1cccc(CO)c1
InChIInChI=1S/C23H24N2O4S/c1-3-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)25-20(27)12-24-18-6-4-5-16(11-18)13-26/h4-11,14,24,26H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyFPWAMVMKZVCRGG-UHFFFAOYSA-N
XLogP4.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 112770286) is ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNc1cccc(CO)c1.
What is the InChIKey of ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is FPWAMVMKZVCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)25-20(27)12-24-18-6-4-5-16(11-18)13-26/h4-11,14,24,26H,3,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 112770286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).