2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile

C13H9N3OS — CID 91715411

IUPAC2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile
SMILESCc1ccc(-c2sc(C#N)c3nc(N)oc23)cc1
InChIInChI=1S/C13H9N3OS/c1-7-2-4-8(5-3-7)12-11-10(9(6-14)18-12)16-13(15)17-11/h2-5H,1H3,(H2,15,16)
InChIKeyBITZLKGYUJOXIX-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.32
Rot. Bonds1

About 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile

2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile (PubChem CID 91715411) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile
PubChem CID91715411
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile
SMILESCc1ccc(-c2sc(C#N)c3nc(N)oc23)cc1
InChIInChI=1S/C13H9N3OS/c1-7-2-4-8(5-3-7)12-11-10(9(6-14)18-12)16-13(15)17-11/h2-5H,1H3,(H2,15,16)
InChIKeyBITZLKGYUJOXIX-UHFFFAOYSA-N
XLogP3.32
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1,3-benzoxazol-2-amine
CID 45079000
3-amino-4-ethylsulfanyl-5-(4-methoxyphenyl)thiophene-2-carbonitrile
CID 16752530
4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
CID 952028
3-amino-5-(5-methylfuran-3-yl)-4-phenylthiophene-2-carbonitrile
CID 114822825
4-(4-methylphenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine
CID 11184721
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
7-chloro-4-methyl-1,3-benzoxazol-2-amine
CID 82229807
4-fluoro-7-methyl-1,3-benzoxazol-2-amine
CID 66644540
3-amino-6-methyl-1-benzothiophene-2-carbonitrile
CID 130969369
2-amino-1,3-benzoxazole-7-carbonitrile
CID 75488532
13-amino-11-(4-methylphenyl)-15-thia-8,9,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,11,13,16-octaene-14-carbonitrile
CID 23731480
4-amino-5-methyl-1,3-thiazole-2-carbonitrile
CID 130118597

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile?
The IUPAC name of 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile (CID 91715411) is 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile.
What is the SMILES notation for 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile?
The canonical SMILES for 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile is Cc1ccc(-c2sc(C#N)c3nc(N)oc23)cc1.
What is the InChIKey of 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile?
The InChIKey is BITZLKGYUJOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-7-2-4-8(5-3-7)12-11-10(9(6-14)18-12)16-13(15)17-11/h2-5H,1H3,(H2,15,16).
What are the key properties of 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile?
2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-methylphenyl)thieno[3,4-d][1,3]oxazole-4-carbonitrile is sourced from PubChem (CID 91715411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).