4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

C12H14N2O4S — CID 19100770

IUPAC4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C12H14N2O4S/c1-6-7(5-13)8(9(19-6)10(15)16)14-11(17)18-12(2,3)4/h1-4H3,(H,14,17)(H,15,16)
InChIKeyQESQZCHWIBVGSW-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.97
Rot. Bonds2

About 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (PubChem CID 19100770) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
PubChem CID19100770
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C12H14N2O4S/c1-6-7(5-13)8(9(19-6)10(15)16)14-11(17)18-12(2,3)4/h1-4H3,(H,14,17)(H,15,16)
InChIKeyQESQZCHWIBVGSW-UHFFFAOYSA-N
XLogP2.97
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (CID 19100770) is 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The InChIKey is QESQZCHWIBVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-6-7(5-13)8(9(19-6)10(15)16)14-11(17)18-12(2,3)4/h1-4H3,(H,14,17)(H,15,16).
What are the key properties of 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 19100770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).