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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Related Compounds

methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
3-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)pyrazine-2-carboxylic acid
CID 3535870
4-(4-Chlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 168292120
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
4-{Benzylcarbamoyl-[(pyrazine-2-carbonyl)-thiophen-2-ylmethyl-amino]-methyl}-benzoic acid methyl ester
CID 3188525
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985595
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate chloride
CID 16192696
Ethyl 2-amino-4-(5-methyl-2-pyridinyl)thiophene-3-carboxylate
CID 2795615

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).