3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid

C17H22N2O6S2 — CID 67771855

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C17H22N2O6S2/c1-16(2,3)24-14(22)19(15(23)25-17(4,5)6)10-9(8-18)13(26-7)27-11(10)12(20)21/h1-7H3,(H,20,21)
InChIKeySUGUNWVLLUKUHB-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.72
Rot. Bonds3

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

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 67771855) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID67771855
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C17H22N2O6S2/c1-16(2,3)24-14(22)19(15(23)25-17(4,5)6)10-9(8-18)13(26-7)27-11(10)12(20)21/h1-7H3,(H,20,21)
InChIKeySUGUNWVLLUKUHB-UHFFFAOYSA-N
XLogP4.72
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid (CID 67771855) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is SUGUNWVLLUKUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-16(2,3)24-14(22)19(15(23)25-17(4,5)6)10-9(8-18)13(26-7)27-11(10)12(20)21/h1-7H3,(H,20,21).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 67771855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).