propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C20H19N3O3S — CID 1225702

IUPACpropan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1cccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)c1
InChIInChI=1S/C20H19N3O3S/c1-12(2)26-20(25)17-15(14-6-4-5-13(3)9-14)11-27-19(17)23-18(24)16-10-21-7-8-22-16/h4-12H,1-3H3,(H,23,24)
InChIKeyNTDAZZHAEVUXOS-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.33
Rot. Bonds5

About propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 1225702) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID1225702
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namepropan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1cccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)c1
InChIInChI=1S/C20H19N3O3S/c1-12(2)26-20(25)17-15(14-6-4-5-13(3)9-14)11-27-19(17)23-18(24)16-10-21-7-8-22-16/h4-12H,1-3H3,(H,23,24)
InChIKeyNTDAZZHAEVUXOS-UHFFFAOYSA-N
XLogP4.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.33
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 propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 1225702) is propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is Cc1cccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is NTDAZZHAEVUXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(2)26-20(25)17-15(14-6-4-5-13(3)9-14)11-27-19(17)23-18(24)16-10-21-7-8-22-16/h4-12H,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-methylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).