[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate

C22H23F3N2O3S — CID 23435583

IUPAC[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIInChI=1S/C22H23F3N2O3S/c1-20(2,3)19(28)29-12-27-17-7-6-13(14-8-15(10-26)31-11-14)9-16(17)21(4,5)30-18(27)22(23,24)25/h6-9,11,18H,12H2,1-5H3
InChIKeyTZSPNXHHNKONFA-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.79
Rot. Bonds3

About [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate

[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 23435583) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID23435583
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIInChI=1S/C22H23F3N2O3S/c1-20(2,3)19(28)29-12-27-17-7-6-13(14-8-15(10-26)31-11-14)9-16(17)21(4,5)30-18(27)22(23,24)25/h6-9,11,18H,12H2,1-5H3
InChIKeyTZSPNXHHNKONFA-UHFFFAOYSA-N
XLogP5.79
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate (CID 23435583) is [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F.
What is the InChIKey of [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is TZSPNXHHNKONFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-20(2,3)19(28)29-12-27-17-7-6-13(14-8-15(10-26)31-11-14)9-16(17)21(4,5)30-18(27)22(23,24)25/h6-9,11,18H,12H2,1-5H3.
What are the key properties of [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate?
[6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 452.50 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyanothiophen-3-yl)-4,4-dimethyl-2-(trifluoromethyl)-2H-3,1-benzoxazin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).