3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid

C16H20N2O6S — CID 19100731

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(C#N)csc1C(=O)O
InChIInChI=1S/C16H20N2O6S/c1-15(2,3)23-13(21)18(14(22)24-16(4,5)6)10-9(7-17)8-25-11(10)12(19)20/h8H,1-6H3,(H,19,20)
InChIKeyVZUSUYMTFPZOOF-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.99
Rot. Bonds2

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

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid (PubChem CID 19100731) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid
PubChem CID19100731
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(C#N)csc1C(=O)O
InChIInChI=1S/C16H20N2O6S/c1-15(2,3)23-13(21)18(14(22)24-16(4,5)6)10-9(7-17)8-25-11(10)12(19)20/h8H,1-6H3,(H,19,20)
InChIKeyVZUSUYMTFPZOOF-UHFFFAOYSA-N
XLogP3.99
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Cyano-5-methylthio-3-(t-butoxycarbonylamino)thiophene-2-carboxylic acid
CID 19100698
Methyl 3-bis(t-butoxycarbonyl)amino-4-cyanothiophene-2-carboxylate
CID 19100716
3-{[(Tert-butoxy)carbonyl]amino}-4-methylthiophene-2-carboxylic acid
CID 19100748
Ethyl 3-bis(t-butoxycarbonyl)amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 19100752
Methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate
CID 19100758
4-Cyano-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 19100770
3-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
CID 67771855
3-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylic acid
CID 67772260
3-(Dimethylamino)-4-methyl-2-thiophenecarboxylic acid
CID 69851905
3-(Ethoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
CID 114915137
3-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylic acid
CID 140016439
Ethane;4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 168263699

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid (CID 19100731) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(C#N)csc1C(=O)O.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid?
The InChIKey is VZUSUYMTFPZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-15(2,3)23-13(21)18(14(22)24-16(4,5)6)10-9(7-17)8-25-11(10)12(19)20/h8H,1-6H3,(H,19,20).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 3.99, 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-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 19100731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).