ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C30H28N2O6S — CID 23735384

IUPACethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C30H28N2O6S/c1-4-37-30(35)27-23(20-11-9-19(2)10-12-20)18-39-29(27)32-26(33)17-38-22-15-13-21(14-16-22)28(34)31-24-7-5-6-8-25(24)36-3/h5-16,18H,4,17H2,1-3H3,(H,31,34)(H,32,33)
InChIKeySQXWSDBYZJAJNN-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.18
Rot. Bonds10

About ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23735384) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID23735384
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Nameethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C30H28N2O6S/c1-4-37-30(35)27-23(20-11-9-19(2)10-12-20)18-39-29(27)32-26(33)17-38-22-15-13-21(14-16-22)28(34)31-24-7-5-6-8-25(24)36-3/h5-16,18H,4,17H2,1-3H3,(H,31,34)(H,32,33)
InChIKeySQXWSDBYZJAJNN-UHFFFAOYSA-N
XLogP6.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23734702
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23735384) is ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is SQXWSDBYZJAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-4-37-30(35)27-23(20-11-9-19(2)10-12-20)18-39-29(27)32-26(33)17-38-22-15-13-21(14-16-22)28(34)31-24-7-5-6-8-25(24)36-3/h5-16,18H,4,17H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23735384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).