2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H15ClN2O2S — CID 6223658

IUPAC2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(Cl)=C/c3cccc(O)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15ClN2O2S/c1-12-17(14-7-3-2-4-8-14)18-20(26)23-19(24-21(18)27-12)16(22)11-13-6-5-9-15(25)10-13/h2-11,25H,1H3,(H,23,24,26)/b16-11-
InChIKeyKCVUZQCEEFTCBU-WJDWOHSUSA-N
MW394.88 g/mol
LogP5.40
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 6223658) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID6223658
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(Cl)=C/c3cccc(O)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15ClN2O2S/c1-12-17(14-7-3-2-4-8-14)18-20(26)23-19(24-21(18)27-12)16(22)11-13-6-5-9-15(25)10-13/h2-11,25H,1H3,(H,23,24,26)/b16-11-
InChIKeyKCVUZQCEEFTCBU-WJDWOHSUSA-N
XLogP5.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 6223658) is 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(/C(Cl)=C/c3cccc(O)c3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KCVUZQCEEFTCBU-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-12-17(14-7-3-2-4-8-14)18-20(26)23-19(24-21(18)27-12)16(22)11-13-6-5-9-15(25)10-13/h2-11,25H,1H3,(H,23,24,26)/b16-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.88 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).