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

C16H16N2OS — CID 10424022

IUPAC4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C16H16N2OS/c1-10-18-15-5-4-11(7-14(15)16(2,3)19-10)12-6-13(8-17)20-9-12/h4-7,9-10,18H,1-3H3
InChIKeyMSZPJTWPCMFJTM-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.31
Rot. Bonds1

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

4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (PubChem CID 10424022) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
PubChem CID10424022
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C16H16N2OS/c1-10-18-15-5-4-11(7-14(15)16(2,3)19-10)12-6-13(8-17)20-9-12/h4-7,9-10,18H,1-3H3
InChIKeyMSZPJTWPCMFJTM-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (CID 10424022) is 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is CC1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1.
What is the InChIKey of 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The InChIKey is MSZPJTWPCMFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-10-18-15-5-4-11(7-14(15)16(2,3)19-10)12-6-13(8-17)20-9-12/h4-7,9-10,18H,1-3H3.
What are the key properties of 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
4-(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 4-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 10424022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).