3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C23H23NO5S — CID 90950972

IUPAC3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(C=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C23H23NO5S/c1-14-5-10-18(15(2)11-14)23(13-25,29-4)24-19-12-20(30-21(19)22(26)27)16-6-8-17(28-3)9-7-16/h5-13,24H,1-4H3,(H,26,27)
InChIKeyQRJSQCOMSVIKRA-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.85
Rot. Bonds8

About 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 90950972) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID90950972
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(C=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C23H23NO5S/c1-14-5-10-18(15(2)11-14)23(13-25,29-4)24-19-12-20(30-21(19)22(26)27)16-6-8-17(28-3)9-7-16/h5-13,24H,1-4H3,(H,26,27)
InChIKeyQRJSQCOMSVIKRA-UHFFFAOYSA-N
XLogP4.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
methyl 5-(4-methoxyphenyl)-3-(methylamino)thiophene-2-carboxylate
CID 142601231
3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
CID 91024180
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 53470428
N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid
CID 70870122
3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 118732843
3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 71739691

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 90950972) is 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2cc(NC(C=O)(OC)c3ccc(C)cc3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is QRJSQCOMSVIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-14-5-10-18(15(2)11-14)23(13-25,29-4)24-19-12-20(30-21(19)22(26)27)16-6-8-17(28-3)9-7-16/h5-13,24H,1-4H3,(H,26,27).
What are the key properties of 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 90950972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).