[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone

C16H16ClFN2OS — CID 142721065

IUPAC[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F
InChIInChI=1S/C16H16ClFN2OS/c1-3-12(19)10-5-6-11(17)14(15(10)18)16(21)9-4-7-13(22-2)20-8-9/h4-8,12H,3,19H2,1-2H3/t12-/m1/s1
InChIKeyISTXCYGQTWIJMV-GFCCVEGCSA-N
MW338.84 g/mol
LogP4.24
Rot. Bonds5

About [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone

[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 142721065) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone
PubChem CID142721065
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F
InChIInChI=1S/C16H16ClFN2OS/c1-3-12(19)10-5-6-11(17)14(15(10)18)16(21)9-4-7-13(22-2)20-8-9/h4-8,12H,3,19H2,1-2H3/t12-/m1/s1
InChIKeyISTXCYGQTWIJMV-GFCCVEGCSA-N
XLogP4.24
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone (CID 142721065) is [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone is CC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccc(SC)nc2)c1F.
What is the InChIKey of [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is ISTXCYGQTWIJMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-3-12(19)10-5-6-11(17)14(15(10)18)16(21)9-4-7-13(22-2)20-8-9/h4-8,12H,3,19H2,1-2H3/t12-/m1/s1.
What are the key properties of [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone?
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 338.84 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 142721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).