propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

C22H22N2O3S — CID 997609

IUPACpropan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)c3ccncc3)c2C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C22H22N2O3S/c1-13(2)27-22(26)19-18(17-6-5-14(3)11-15(17)4)12-28-21(19)24-20(25)16-7-9-23-10-8-16/h5-13H,1-4H3,(H,24,25)
InChIKeyGUYLNYVBGZHNNR-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.24
Rot. Bonds5

About propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (PubChem CID 997609) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
PubChem CID997609
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namepropan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)c3ccncc3)c2C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C22H22N2O3S/c1-13(2)27-22(26)19-18(17-6-5-14(3)11-15(17)4)12-28-21(19)24-20(25)16-7-9-23-10-8-16/h5-13H,1-4H3,(H,24,25)
InChIKeyGUYLNYVBGZHNNR-UHFFFAOYSA-N
XLogP5.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
N-[3-carbamoyl-4-(3,4-dimethylphenyl)thiophen-2-yl]pyridine-4-carboxamide
CID 1246980
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
CID 917214
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
5-[[4-(2,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17378873
propan-2-yl 2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23803913
trans-(1S,2S)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008985
trans-(1R,2R)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008984

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (CID 997609) is propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is Cc1ccc(-c2csc(NC(=O)c3ccncc3)c2C(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The InChIKey is GUYLNYVBGZHNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13(2)27-22(26)19-18(17-6-5-14(3)11-15(17)4)12-28-21(19)24-20(25)16-7-9-23-10-8-16/h5-13H,1-4H3,(H,24,25).
What are the key properties of propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 997609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).