ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C24H24N2O4S — CID 28693094

IUPACethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-3-16-10-12-17(13-11-16)19-15-31-23(21(19)24(29)30-4-2)26-20(27)14-25-22(28)18-8-6-5-7-9-18/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKBXCTSMKKNNNRK-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.52
Rot. Bonds8

About ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 28693094) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID28693094
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-3-16-10-12-17(13-11-16)19-15-31-23(21(19)24(29)30-4-2)26-20(27)14-25-22(28)18-8-6-5-7-9-18/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKBXCTSMKKNNNRK-UHFFFAOYSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 28693094) is ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is KBXCTSMKKNNNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-3-16-10-12-17(13-11-16)19-15-31-23(21(19)24(29)30-4-2)26-20(27)14-25-22(28)18-8-6-5-7-9-18/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 28693094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).