methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate

C29H27NO4S — CID 19228631

IUPACmethyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C29H27NO4S/c1-4-20-10-12-23(13-11-20)25-18-35-28(26(25)29(32)33-3)30-27(31)19(2)34-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-19H,4H2,1-3H3,(H,30,31)
InChIKeyUMQCWOUXLSOOAU-UHFFFAOYSA-N
MW485.61 g/mol
LogP6.84
Rot. Bonds8

About methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate

methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate (PubChem CID 19228631) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
PubChem CID19228631
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Namemethyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C29H27NO4S/c1-4-20-10-12-23(13-11-20)25-18-35-28(26(25)29(32)33-3)30-27(31)19(2)34-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-19H,4H2,1-3H3,(H,30,31)
InChIKeyUMQCWOUXLSOOAU-UHFFFAOYSA-N
XLogP6.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
methyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19638883
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
N-(2-ethylphenyl)-2-(4-phenylphenoxy)propanamide
CID 19191511
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate (CID 19228631) is methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate is CCc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate?
The InChIKey is UMQCWOUXLSOOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-4-20-10-12-23(13-11-20)25-18-35-28(26(25)29(32)33-3)30-27(31)19(2)34-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-19H,4H2,1-3H3,(H,30,31).
What are the key properties of methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate?
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19228631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).