2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C18H16N2O2S — CID 154806073

IUPAC2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1C=CC=C(C)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C18H16N2O2S/c1-12(6-5-8-13-7-3-4-9-15(13)22-2)16-19-17(21)14-10-11-23-18(14)20-16/h3-11H,1-2H3,(H,19,20,21)
InChIKeyHNTSSSHWPCPOLY-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.11
Rot. Bonds4

About 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 154806073) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID154806073
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1C=CC=C(C)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C18H16N2O2S/c1-12(6-5-8-13-7-3-4-9-15(13)22-2)16-19-17(21)14-10-11-23-18(14)20-16/h3-11H,1-2H3,(H,19,20,21)
InChIKeyHNTSSSHWPCPOLY-UHFFFAOYSA-N
XLogP4.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-(2,4-dichlorophenyl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75393627
2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167864848
2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 127265602
N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide
CID 99819506
2-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82104586
(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313076
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143
2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazole
CID 67827143
2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 71068430
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 94750696
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
4-oxo-N-(pyridin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 141129830

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 154806073) is 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccccc1C=CC=C(C)c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HNTSSSHWPCPOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12(6-5-8-13-7-3-4-9-15(13)22-2)16-19-17(21)14-10-11-23-18(14)20-16/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 324.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154806073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).