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

C17H22N2O6S — CID 67772260

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C17H22N2O6S/c1-9-10(8-18)11(12(26-9)13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h1-7H3,(H,20,21)
InChIKeyGJWAVDAUAOLSBO-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.30
Rot. Bonds2

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

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid (PubChem CID 67772260) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid
PubChem CID67772260
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C17H22N2O6S/c1-9-10(8-18)11(12(26-9)13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h1-7H3,(H,20,21)
InChIKeyGJWAVDAUAOLSBO-UHFFFAOYSA-N
XLogP4.30
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid (CID 67772260) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid is Cc1sc(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-methylthiophene-2-carboxylic acid?
The InChIKey is GJWAVDAUAOLSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-9-10(8-18)11(12(26-9)13(20)21)19(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h1-7H3,(H,20,21).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 67772260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).