[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone

C16H10ClFN2OS — CID 175804598

IUPAC[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)c1cc(Cc2cccc(Cl)c2F)cs1
InChIInChI=1S/C16H10ClFN2OS/c17-13-3-1-2-11(15(13)18)4-10-5-14(22-8-10)16(21)12-6-19-9-20-7-12/h1-3,5-9H,4H2
InChIKeyALADHKRYLXIXIV-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.15
Rot. Bonds4

About [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone

[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone (PubChem CID 175804598) has the molecular formula C16H10ClFN2OS and a molecular weight of 332.79 g/mol. Its IUPAC name is [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone
PubChem CID175804598
Molecular FormulaC16H10ClFN2OS
Molecular Weight332.79 g/mol
Exact Mass332.02
IUPAC Name[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)c1cc(Cc2cccc(Cl)c2F)cs1
InChIInChI=1S/C16H10ClFN2OS/c17-13-3-1-2-11(15(13)18)4-10-5-14(22-8-10)16(21)12-6-19-9-20-7-12/h1-3,5-9H,4H2
InChIKeyALADHKRYLXIXIV-UHFFFAOYSA-N
XLogP4.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-chloro-2-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanol
CID 82808096
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoropyridine
CID 58626672
2-(3-chloro-2-fluorophenyl)-1-(5-methylthiophen-3-yl)ethanone
CID 82802930
5-bromo-2-chloropyrimidine;2-chloro-5-[(3-chloro-2-fluorophenyl)methyl]pyrimidine
CID 162117437
2-(3-chloro-2-fluorophenyl)-1-(3,4-dimethylphenyl)ethanone
CID 82802493
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
2-(3-chloro-2-fluorophenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 82801937
[4-(aminomethyl)thiophen-2-yl]-phenylmethanone
CID 12574077
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-hydroxybenzoyl chloride
CID 89228369
2-(3-chloro-2-fluorophenyl)-1-(1,3-thiazol-4-yl)ethanone
CID 102857277
2-(3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 82802596
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82802807

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone (CID 175804598) is [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone is O=C(c1cncnc1)c1cc(Cc2cccc(Cl)c2F)cs1.
What is the InChIKey of [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone?
The InChIKey is ALADHKRYLXIXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2OS/c17-13-3-1-2-11(15(13)18)4-10-5-14(22-8-10)16(21)12-6-19-9-20-7-12/h1-3,5-9H,4H2.
What are the key properties of [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone?
[4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone has a molecular weight of 332.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-2-fluorophenyl)methyl]thiophen-2-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 175804598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).