ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate

C25H27NO6S — CID 1295778

IUPACethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H27NO6S/c1-6-31-25(28)22-21(17-12-13-19(29-4)20(14-17)30-5)16(3)33-24(22)26-23(27)15(2)32-18-10-8-7-9-11-18/h7-15H,6H2,1-5H3,(H,26,27)/t15-/m1/s1
InChIKeyNFZBQBKKNBRFPG-OAHLLOKOSA-N
MW469.56 g/mol
LogP5.32
Rot. Bonds9

About ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate (PubChem CID 1295778) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
PubChem CID1295778
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H27NO6S/c1-6-31-25(28)22-21(17-12-13-19(29-4)20(14-17)30-5)16(3)33-24(22)26-23(27)15(2)32-18-10-8-7-9-11-18/h7-15H,6H2,1-5H3,(H,26,27)/t15-/m1/s1
InChIKeyNFZBQBKKNBRFPG-OAHLLOKOSA-N
XLogP5.32
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
CID 4863754
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate (CID 1295778) is ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The InChIKey is NFZBQBKKNBRFPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-6-31-25(28)22-21(17-12-13-19(29-4)20(14-17)30-5)16(3)33-24(22)26-23(27)15(2)32-18-10-8-7-9-11-18/h7-15H,6H2,1-5H3,(H,26,27)/t15-/m1/s1.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).