methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C17H11Cl2N3O3S — CID 3264650

IUPACmethyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cnccn1
InChIInChI=1S/C17H11Cl2N3O3S/c1-25-17(24)14-11(10-3-2-9(18)6-12(10)19)8-26-16(14)22-15(23)13-7-20-4-5-21-13/h2-8H,1H3,(H,22,23)
InChIKeyRSHPFWSGZHUCIS-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 3264650) has the molecular formula C17H11Cl2N3O3S and a molecular weight of 408.27 g/mol. Its IUPAC name is methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID3264650
Molecular FormulaC17H11Cl2N3O3S
Molecular Weight408.27 g/mol
Exact Mass406.99
IUPAC Namemethyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cnccn1
InChIInChI=1S/C17H11Cl2N3O3S/c1-25-17(24)14-11(10-3-2-9(18)6-12(10)19)8-26-16(14)22-15(23)13-7-20-4-5-21-13/h2-8H,1H3,(H,22,23)
InChIKeyRSHPFWSGZHUCIS-UHFFFAOYSA-N
XLogP4.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.55
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 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 3264650) is methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cnccn1.
What is the InChIKey of methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is RSHPFWSGZHUCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3S/c1-25-17(24)14-11(10-3-2-9(18)6-12(10)19)8-26-16(14)22-15(23)13-7-20-4-5-21-13/h2-8H,1H3,(H,22,23).
What are the key properties of methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dichlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3264650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).