ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C24H25NO5S — CID 3253574

IUPACethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H25NO5S/c1-5-29-24(27)21-20(17-11-9-15(2)10-12-17)14-31-23(21)25-22(26)16(3)30-19-8-6-7-18(13-19)28-4/h6-14,16H,5H2,1-4H3,(H,25,26)
InChIKeyKVJPRXCOHGTBSB-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.31
Rot. Bonds8

About ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 3253574) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID3253574
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Nameethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H25NO5S/c1-5-29-24(27)21-20(17-11-9-15(2)10-12-17)14-31-23(21)25-22(26)16(3)30-19-8-6-7-18(13-19)28-4/h6-14,16H,5H2,1-4H3,(H,25,26)
InChIKeyKVJPRXCOHGTBSB-UHFFFAOYSA-N
XLogP5.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.31
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 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4083443
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18911894
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 3253574) is ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Oc1cccc(OC)c1.
What is the InChIKey of ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is KVJPRXCOHGTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-5-29-24(27)21-20(17-11-9-15(2)10-12-17)14-31-23(21)25-22(26)16(3)30-19-8-6-7-18(13-19)28-4/h6-14,16H,5H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3253574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).