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

C19H17N3O2S — CID 7912639

IUPAC(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-4-24-15-8-6-5-7-13(15)9-14(10-20)17-21-18(23)16-11(2)12(3)25-19(16)22-17/h5-9H,4H2,1-3H3,(H,21,22,23)/b14-9+
InChIKeySHGUWRPEPSRKLI-NTEUORMPSA-N
MW351.43 g/mol
LogP4.06
Rot. Bonds4

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

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile (PubChem CID 7912639) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
PubChem CID7912639
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-4-24-15-8-6-5-7-13(15)9-14(10-20)17-21-18(23)16-11(2)12(3)25-19(16)22-17/h5-9H,4H2,1-3H3,(H,21,22,23)/b14-9+
InChIKeySHGUWRPEPSRKLI-NTEUORMPSA-N
XLogP4.06
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.06
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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Related Compounds

2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3655186
(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
(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
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-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 7912637
ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
CID 6199212
(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
(Z)-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 92954543
(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
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 92964541
(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

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-(2-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile (CID 7912639) is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)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-(2-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile is CCOc1ccccc1/C=C(\C#N)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is SHGUWRPEPSRKLI-NTEUORMPSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-4-24-15-8-6-5-7-13(15)9-14(10-20)17-21-18(23)16-11(2)12(3)25-19(16)22-17/h5-9H,4H2,1-3H3,(H,21,22,23)/b14-9+.
What are the key properties of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile?
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 351.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7912639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).