8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile

C19H16N4OS — CID 122647716

IUPAC8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#N)cc4c3c2)N=C1N
InChIInChI=1S/C19H16N4OS/c1-19(9-17(24)23(2)18(21)22-19)12-4-6-16-14(8-12)13-7-11(10-20)3-5-15(13)25-16/h3-8H,9H2,1-2H3,(H2,21,22)/t19-/m0/s1
InChIKeyVGOAETJNCUTHJV-IBGZPJMESA-N
MW348.43 g/mol
LogP3.32
Rot. Bonds1

About 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile

8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile (PubChem CID 122647716) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile
PubChem CID122647716
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#N)cc4c3c2)N=C1N
InChIInChI=1S/C19H16N4OS/c1-19(9-17(24)23(2)18(21)22-19)12-4-6-16-14(8-12)13-7-11(10-20)3-5-15(13)25-16/h3-8H,9H2,1-2H3,(H2,21,22)/t19-/m0/s1
InChIKeyVGOAETJNCUTHJV-IBGZPJMESA-N
XLogP3.32
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile (CID 122647716) is 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C#N)cc4c3c2)N=C1N.
What is the InChIKey of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile?
The InChIKey is VGOAETJNCUTHJV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N4OS/c1-19(9-17(24)23(2)18(21)22-19)12-4-6-16-14(8-12)13-7-11(10-20)3-5-15(13)25-16/h3-8H,9H2,1-2H3,(H2,21,22)/t19-/m0/s1.
What are the key properties of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile?
8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile has a molecular weight of 348.43 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 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 122647716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).