propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate

C16H15N3O3S — CID 868714

IUPACpropan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N
InChIInChI=1S/C16H15N3O3S/c1-9(2)22-16(21)13-10(3)12(7-17)15(23-13)19-14(20)11-5-4-6-18-8-11/h4-6,8-9H,1-3H3,(H,19,20)
InChIKeyASNBMNXXSGDDJS-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.14
Rot. Bonds4

About propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate

propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate (PubChem CID 868714) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate
PubChem CID868714
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namepropan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N
InChIInChI=1S/C16H15N3O3S/c1-9(2)22-16(21)13-10(3)12(7-17)15(23-13)19-14(20)11-5-4-6-18-8-11/h4-6,8-9H,1-3H3,(H,19,20)
InChIKeyASNBMNXXSGDDJS-UHFFFAOYSA-N
XLogP3.14
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate (CID 868714) is propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate?
The InChIKey is ASNBMNXXSGDDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-9(2)22-16(21)13-10(3)12(7-17)15(23-13)19-14(20)11-5-4-6-18-8-11/h4-6,8-9H,1-3H3,(H,19,20).
What are the key properties of propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate?
propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-3-methyl-5-(pyridine-3-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 868714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).