2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H12ClFN2OS — CID 114832502

IUPAC2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2F)sc2nc(C(C)Cl)[nH]c(=O)c12
InChIInChI=1S/C15H12ClFN2OS/c1-7-11-14(20)18-13(8(2)16)19-15(11)21-12(7)9-5-3-4-6-10(9)17/h3-6,8H,1-2H3,(H,18,19,20)
InChIKeyRAVZVPRRLZACKE-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.40
Rot. Bonds2

About 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 114832502) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID114832502
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2F)sc2nc(C(C)Cl)[nH]c(=O)c12
InChIInChI=1S/C15H12ClFN2OS/c1-7-11-14(20)18-13(8(2)16)19-15(11)21-12(7)9-5-3-4-6-10(9)17/h3-6,8H,1-2H3,(H,18,19,20)
InChIKeyRAVZVPRRLZACKE-UHFFFAOYSA-N
XLogP4.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136692391
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-[1-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112784601
2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065001
2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
5-(2-fluorophenyl)-2-methyl-4-propan-2-yl-1,3-thiazole
CID 142184130
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859
2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41449853
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7542438

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 114832502) is 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2F)sc2nc(C(C)Cl)[nH]c(=O)c12.
What is the InChIKey of 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RAVZVPRRLZACKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-7-11-14(20)18-13(8(2)16)19-15(11)21-12(7)9-5-3-4-6-10(9)17/h3-6,8H,1-2H3,(H,18,19,20).
What are the key properties of 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.79 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 114832502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).