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

C12H14N2O4S2 — CID 19100698

IUPAC4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C12H14N2O4S2/c1-12(2,3)18-11(17)14-7-6(5-13)10(19-4)20-8(7)9(15)16/h1-4H3,(H,14,17)(H,15,16)
InChIKeyYLOVINPGWBEPNW-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.39
Rot. Bonds3

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

4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 19100698) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID19100698
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C12H14N2O4S2/c1-12(2,3)18-11(17)14-7-6(5-13)10(19-4)20-8(7)9(15)16/h1-4H3,(H,14,17)(H,15,16)
InChIKeyYLOVINPGWBEPNW-UHFFFAOYSA-N
XLogP3.39
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid (CID 19100698) is 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(NC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is YLOVINPGWBEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-12(2,3)18-11(17)14-7-6(5-13)10(19-4)20-8(7)9(15)16/h1-4H3,(H,14,17)(H,15,16).
What are the key properties of 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 19100698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).