6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H9N3OS — CID 58727424

IUPAC6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILES[C-]#[N+]c1sc2nc(-c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H9N3OS/c1-8-10-12(18)16-11(9-6-4-3-5-7-9)17-14(10)19-13(8)15-2/h3-7H,1H3,(H,16,17,18)
InChIKeyGYZPFWUQRLZLOH-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.51
Rot. Bonds1

About 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 58727424) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID58727424
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILES[C-]#[N+]c1sc2nc(-c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H9N3OS/c1-8-10-12(18)16-11(9-6-4-3-5-7-9)17-14(10)19-13(8)15-2/h3-7H,1H3,(H,16,17,18)
InChIKeyGYZPFWUQRLZLOH-UHFFFAOYSA-N
XLogP3.51
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
2-phenyl-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 139214488
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
5-methyl-4-oxo-N-phenyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889045
2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421
2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28868511
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
N,5-dimethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 17464782
5,6,7,8-tetrafluoro-2-phenyl-3H-quinazolin-4-one
CID 136864383

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 58727424) is 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is [C-]#[N+]c1sc2nc(-c3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GYZPFWUQRLZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c1-8-10-12(18)16-11(9-6-4-3-5-7-9)17-14(10)19-13(8)15-2/h3-7H,1H3,(H,16,17,18).
What are the key properties of 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 267.31 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58727424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).