propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C20H18ClN3O3S — CID 4188307

IUPACpropan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2cnccn2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-11(2)27-20(26)17-16(13-4-6-14(21)7-5-13)12(3)28-19(17)24-18(25)15-10-22-8-9-23-15/h4-11H,1-3H3,(H,24,25)
InChIKeyCLPNPURXHILJJL-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.98
Rot. Bonds5

About propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 4188307) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID4188307
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Namepropan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2cnccn2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-11(2)27-20(26)17-16(13-4-6-14(21)7-5-13)12(3)28-19(17)24-18(25)15-10-22-8-9-23-15/h4-11H,1-3H3,(H,24,25)
InChIKeyCLPNPURXHILJJL-UHFFFAOYSA-N
XLogP4.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.98
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
ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 1017753
propan-2-yl pyrazine-2-carboxylate
CID 3022328
ethyl 4-(4-fluorophenyl)-5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560402
2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
CID 139391539
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 3304694
[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate
CID 90886052
(2R,3S)-3-[[5-methyl-4-(4-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44631857
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
3-(4-chlorophenyl)-5-[1-(pyrazine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162849234
methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 3505918

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 4188307) is propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is Cc1sc(NC(=O)c2cnccn2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is CLPNPURXHILJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-11(2)27-20(26)17-16(13-4-6-14(21)7-5-13)12(3)28-19(17)24-18(25)15-10-22-8-9-23-15/h4-11H,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.98, 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-(4-chlorophenyl)-5-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4188307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).