4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile

C17H18N2OS — CID 23435593

IUPAC4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C17H18N2OS/c1-16(2)14-8-11(12-7-13(9-18)21-10-12)5-6-15(14)19-17(3,4)20-16/h5-8,10,19H,1-4H3
InChIKeyHIKUMGCHSRPIBA-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.70
Rot. Bonds1

About 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile

4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (PubChem CID 23435593) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
PubChem CID23435593
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C17H18N2OS/c1-16(2)14-8-11(12-7-13(9-18)21-10-12)5-6-15(14)19-17(3,4)20-16/h5-8,10,19H,1-4H3
InChIKeyHIKUMGCHSRPIBA-UHFFFAOYSA-N
XLogP4.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile with MolForge

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

Launch Full Analysis

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
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
3-Fluoro-5-(5-isopropyl-5-thien-2-yl-2-thioxo-1,2,3,5-tetrahydo-4,1-benzoxazepin-7-yl)benzonitrile
CID 11223971
(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
3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile
CID 11722813

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (CID 23435593) is 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1.
What is the InChIKey of 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The InChIKey is HIKUMGCHSRPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-16(2)14-8-11(12-7-13(9-18)21-10-12)5-6-15(14)19-17(3,4)20-16/h5-8,10,19H,1-4H3.
What are the key properties of 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 23435593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).