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

C20H19N3OS — CID 7912637

IUPAC(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCc1sc2nc(/C(C#N)=C/c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3OS/c1-11(2)15-7-5-14(6-8-15)9-16(10-21)18-22-19(24)17-12(3)13(4)25-20(17)23-18/h5-9,11H,1-4H3,(H,22,23,24)/b16-9+
InChIKeyJGPJRQYVMCZKBX-CXUHLZMHSA-N
MW349.46 g/mol
LogP4.79
Rot. Bonds3

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

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 7912637) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
PubChem CID7912637
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCc1sc2nc(/C(C#N)=C/c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3OS/c1-11(2)15-7-5-14(6-8-15)9-16(10-21)18-22-19(24)17-12(3)13(4)25-20(17)23-18/h5-9,11H,1-4H3,(H,22,23,24)/b16-9+
InChIKeyJGPJRQYVMCZKBX-CXUHLZMHSA-N
XLogP4.79
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3463596
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3655186
3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4006309
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 135847769
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7912639
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 8785057
4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 7912660
3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4736238
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6199314
(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6250749

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 7912637) is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is Cc1sc2nc(/C(C#N)=C/c3ccc(C(C)C)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The InChIKey is JGPJRQYVMCZKBX-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-11(2)15-7-5-14(6-8-15)9-16(10-21)18-22-19(24)17-12(3)13(4)25-20(17)23-18/h5-9,11H,1-4H3,(H,22,23,24)/b16-9+.
What are the key properties of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 349.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 7912637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).