ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C22H23N3O3S — CID 1017753

IUPACethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCCc1ccc(-c2c(C)sc(NC(=O)c3cnccn3)c2C(=O)OCC)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-6-15-7-9-16(10-8-15)18-14(3)29-21(19(18)22(27)28-5-2)25-20(26)17-13-23-11-12-24-17/h7-13H,4-6H2,1-3H3,(H,25,26)
InChIKeyXQFPOOXGFPFZCN-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.90
Rot. Bonds7

About ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 1017753) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID1017753
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCCc1ccc(-c2c(C)sc(NC(=O)c3cnccn3)c2C(=O)OCC)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-6-15-7-9-16(10-8-15)18-14(3)29-21(19(18)22(27)28-5-2)25-20(26)17-13-23-11-12-24-17/h7-13H,4-6H2,1-3H3,(H,25,26)
InChIKeyXQFPOOXGFPFZCN-UHFFFAOYSA-N
XLogP4.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.90
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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Related Compounds

ethyl 4-(4-fluorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 4570373
propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 4188307
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
ethyl 4-(4-fluorophenyl)-5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560402
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl (6S)-6-methyl-2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 728119
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 1017753) is ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is CCCc1ccc(-c2c(C)sc(NC(=O)c3cnccn3)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is XQFPOOXGFPFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-6-15-7-9-16(10-8-15)18-14(3)29-21(19(18)22(27)28-5-2)25-20(26)17-13-23-11-12-24-17/h7-13H,4-6H2,1-3H3,(H,25,26).
What are the key properties of ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1017753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).