methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C25H27NO5S — CID 2241903

IUPACmethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C)c2C(=O)OC)cc1
InChIInChI=1S/C25H27NO5S/c1-5-12-30-19-10-8-18(9-11-19)20-15-32-24(23(20)25(28)29-4)26-22(27)14-31-21-13-16(2)6-7-17(21)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,26,27)
InChIKeyYLRFETBHOHFVBF-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.62
Rot. Bonds9

About methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 2241903) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID2241903
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C)c2C(=O)OC)cc1
InChIInChI=1S/C25H27NO5S/c1-5-12-30-19-10-8-18(9-11-19)20-15-32-24(23(20)25(28)29-4)26-22(27)14-31-21-13-16(2)6-7-17(21)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,26,27)
InChIKeyYLRFETBHOHFVBF-UHFFFAOYSA-N
XLogP5.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.62
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

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241891
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502
ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
CID 19188053
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23734702
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801
methyl 4-(4-ethylphenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19228963
methyl 2-[[2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 17304053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 2241903) is methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is CCCOc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is YLRFETBHOHFVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-5-12-30-19-10-8-18(9-11-19)20-15-32-24(23(20)25(28)29-4)26-22(27)14-31-21-13-16(2)6-7-17(21)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,26,27).
What are the key properties of methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).