2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H13ClN2OS — CID 134093392

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H13ClN2OS/c21-15-9-6-13(7-10-15)8-11-17-22-19(24)18-16(12-25-20(18)23-17)14-4-2-1-3-5-14/h1-12H,(H,22,23,24)/b11-8+
InChIKeyHLWACDUZJNNFLR-DHZHZOJOSA-N
MW364.86 g/mol
LogP5.48
Rot. Bonds3

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 134093392) has the molecular formula C20H13ClN2OS and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID134093392
Molecular FormulaC20H13ClN2OS
Molecular Weight364.86 g/mol
Exact Mass364.04
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H13ClN2OS/c21-15-9-6-13(7-10-15)8-11-17-22-19(24)18-16(12-25-20(18)23-17)14-4-2-1-3-5-14/h1-12H,(H,22,23,24)/b11-8+
InChIKeyHLWACDUZJNNFLR-DHZHZOJOSA-N
XLogP5.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-methylthiophen-2-yl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4876771
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 72723777
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988
2-(2,6-difluorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889403
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868602
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602142

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 134093392) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HLWACDUZJNNFLR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H13ClN2OS/c21-15-9-6-13(7-10-15)8-11-17-22-19(24)18-16(12-25-20(18)23-17)14-4-2-1-3-5-14/h1-12H,(H,22,23,24)/b11-8+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.86 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134093392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).