methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C23H23NO5S — CID 1012510

IUPACmethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO5S/c1-14-5-8-16(9-6-14)17-13-30-22(21(17)23(26)29-4)24-20(25)12-15-7-10-18(27-2)19(11-15)28-3/h5-11,13H,12H2,1-4H3,(H,24,25)
InChIKeySTTBOJHRVXHRGX-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.71
Rot. Bonds7

About methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 1012510) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID1012510
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO5S/c1-14-5-8-16(9-6-14)17-13-30-22(21(17)23(26)29-4)24-20(25)12-15-7-10-18(27-2)19(11-15)28-3/h5-11,13H,12H2,1-4H3,(H,24,25)
InChIKeySTTBOJHRVXHRGX-UHFFFAOYSA-N
XLogP4.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 1012510) is methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is STTBOJHRVXHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-14-5-8-16(9-6-14)17-13-30-22(21(17)23(26)29-4)24-20(25)12-15-7-10-18(27-2)19(11-15)28-3/h5-11,13H,12H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1012510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).