ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C31H30N2O6S — CID 23734702

IUPACethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C31H30N2O6S/c1-5-38-31(36)28-24(21-9-6-19(2)7-10-21)18-40-30(28)33-27(34)17-39-23-13-11-22(12-14-23)29(35)32-25-16-20(3)8-15-26(25)37-4/h6-16,18H,5,17H2,1-4H3,(H,32,35)(H,33,34)
InChIKeySCXOBTHGFJPYBD-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.49
Rot. Bonds10

About ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23734702) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID23734702
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC Nameethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C31H30N2O6S/c1-5-38-31(36)28-24(21-9-6-19(2)7-10-21)18-40-30(28)33-27(34)17-39-23-13-11-22(12-14-23)29(35)32-25-16-20(3)8-15-26(25)37-4/h6-16,18H,5,17H2,1-4H3,(H,32,35)(H,33,34)
InChIKeySCXOBTHGFJPYBD-UHFFFAOYSA-N
XLogP6.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23735384
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23734702) is ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is SCXOBTHGFJPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-5-38-31(36)28-24(21-9-6-19(2)7-10-21)18-40-30(28)33-27(34)17-39-23-13-11-22(12-14-23)29(35)32-25-16-20(3)8-15-26(25)37-4/h6-16,18H,5,17H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 6.49, 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-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23734702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).