ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate

C21H26N2O4S — CID 1184248

IUPACethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C21H26N2O4S/c1-3-27-21(25)19-17(16-6-4-15(2)5-7-16)14-28-20(19)22-18(24)8-9-23-10-12-26-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,22,24)
InChIKeyIVVTYJWBIJOMGI-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.56
Rot. Bonds7

About ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate (PubChem CID 1184248) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate
PubChem CID1184248
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C21H26N2O4S/c1-3-27-21(25)19-17(16-6-4-15(2)5-7-16)14-28-20(19)22-18(24)8-9-23-10-12-26-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,22,24)
InChIKeyIVVTYJWBIJOMGI-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Ethyl 2-[(4-morpholinylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1208310
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
4-{[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate (CID 1184248) is ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is IVVTYJWBIJOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-27-21(25)19-17(16-6-4-15(2)5-7-16)14-28-20(19)22-18(24)8-9-23-10-12-26-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-(3-morpholin-4-ylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1184248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).