7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one

C17H14ClFN2O2S — CID 97313398

IUPAC7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1ccccc1F)[S@@](=O)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H14ClFN2O2S/c1-11(14-4-2-3-5-15(14)19)24(23)10-13-8-17(22)21-9-12(18)6-7-16(21)20-13/h2-9,11H,10H2,1H3/t11-,24-/m0/s1
InChIKeyBQYCGTKRPYJUFA-BUBHHJDNSA-N
MW364.83 g/mol
LogP3.50
Rot. Bonds4

About 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 97313398) has the molecular formula C17H14ClFN2O2S and a molecular weight of 364.83 g/mol. Its IUPAC name is 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID97313398
Molecular FormulaC17H14ClFN2O2S
Molecular Weight364.83 g/mol
Exact Mass364.04
IUPAC Name7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1ccccc1F)[S@@](=O)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H14ClFN2O2S/c1-11(14-4-2-3-5-15(14)19)24(23)10-13-8-17(22)21-9-12(18)6-7-16(21)20-13/h2-9,11H,10H2,1H3/t11-,24-/m0/s1
InChIKeyBQYCGTKRPYJUFA-BUBHHJDNSA-N
XLogP3.50
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 97313398) is 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one is C[C@@H](c1ccccc1F)[S@@](=O)Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BQYCGTKRPYJUFA-BUBHHJDNSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S/c1-11(14-4-2-3-5-15(14)19)24(23)10-13-8-17(22)21-9-12(18)6-7-16(21)20-13/h2-9,11H,10H2,1H3/t11-,24-/m0/s1.
What are the key properties of 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 364.83 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(S)-[(1S)-1-(2-fluorophenyl)ethyl]sulfinyl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 97313398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).