5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile

C16H16N2OS — CID 12043185

IUPAC5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3ccc(C#N)s3)cc2C(C)(C)O1
InChIInChI=1S/C16H16N2OS/c1-10-18-14-6-4-11(8-13(14)16(2,3)19-10)15-7-5-12(9-17)20-15/h4-8,10,18H,1-3H3
InChIKeyZPKNBJYMCRDYLS-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.31
Rot. Bonds1

About 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile

5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (PubChem CID 12043185) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
PubChem CID12043185
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3ccc(C#N)s3)cc2C(C)(C)O1
InChIInChI=1S/C16H16N2OS/c1-10-18-14-6-4-11(8-13(14)16(2,3)19-10)15-7-5-12(9-17)20-15/h4-8,10,18H,1-3H3
InChIKeyZPKNBJYMCRDYLS-UHFFFAOYSA-N
XLogP4.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9904429
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10040475
4-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10424022
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
4-[2-(Trifluoromethyl)-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazine-6-yl]-2-thiophenecarbonitrile
CID 23435580
2,2-Dimethyl-propionic acid 6-(5-cyano-thiophen-3-yl)-4,4-dimethyl-2-trifluoromethyl-4H-benzo[d][1,3]oxazin-1-ylmethyl ester
CID 23435583
4-Methyl-5-(2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435589
5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9878929
4-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9943699
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11278857
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11484241
4-(2,2,4,4-Tetramethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435593

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (CID 12043185) is 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is CC1Nc2ccc(-c3ccc(C#N)s3)cc2C(C)(C)O1.
What is the InChIKey of 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The InChIKey is ZPKNBJYMCRDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-10-18-14-6-4-11(8-13(14)16(2,3)19-10)15-7-5-12(9-17)20-15/h4-8,10,18H,1-3H3.
What are the key properties of 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 12043185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).