2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

C22H23N3O2S — CID 3463596

IUPAC2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCc1sc2nc(C(C#N)=Cc3ccc(OCCC(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23N3O2S/c1-13(2)9-10-27-18-7-5-16(6-8-18)11-17(12-23)20-24-21(26)19-14(3)15(4)28-22(19)25-20/h5-8,11,13H,9-10H2,1-4H3,(H,24,25,26)
InChIKeyCRBCBUZVQXSADE-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.09
Rot. Bonds6

About 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (PubChem CID 3463596) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
PubChem CID3463596
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCc1sc2nc(C(C#N)=Cc3ccc(OCCC(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23N3O2S/c1-13(2)9-10-27-18-7-5-16(6-8-18)11-17(12-23)20-24-21(26)19-14(3)15(4)28-22(19)25-20/h5-8,11,13H,9-10H2,1-4H3,(H,24,25,26)
InChIKeyCRBCBUZVQXSADE-UHFFFAOYSA-N
XLogP5.09
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (CID 3463596) is 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is Cc1sc2nc(C(C#N)=Cc3ccc(OCCC(C)C)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The InChIKey is CRBCBUZVQXSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-13(2)9-10-27-18-7-5-16(6-8-18)11-17(12-23)20-24-21(26)19-14(3)15(4)28-22(19)25-20/h5-8,11,13H,9-10H2,1-4H3,(H,24,25,26).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile has a molecular weight of 393.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).