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

C17H18N2OS — CID 23435589

IUPAC4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)OC(C)N2
InChIInChI=1S/C17H18N2OS/c1-10-7-13(9-18)21-16(10)12-5-6-15-14(8-12)17(3,4)20-11(2)19-15/h5-8,11,19H,1-4H3
InChIKeyOHOHBQPNCZKEQK-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.62
Rot. Bonds1

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

4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (PubChem CID 23435589) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
PubChem CID23435589
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)OC(C)N2
InChIInChI=1S/C17H18N2OS/c1-10-7-13(9-18)21-16(10)12-5-6-15-14(8-12)17(3,4)20-11(2)19-15/h5-8,11,19H,1-4H3
InChIKeyOHOHBQPNCZKEQK-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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
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
5-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 12043185
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 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (CID 23435589) is 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)OC(C)N2.
What is the InChIKey of 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The InChIKey is OHOHBQPNCZKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-10-7-13(9-18)21-16(10)12-5-6-15-14(8-12)17(3,4)20-11(2)19-15/h5-8,11,19H,1-4H3.
What are the key properties of 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 23435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).