4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one

C15H13BrClNOS — CID 59143093

IUPAC4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCC2
InChIInChI=1S/C15H13BrClNOS/c16-13-10-5-3-6-11(10)15(18-14(13)19)20-8-9-4-1-2-7-12(9)17/h1-2,4,7H,3,5-6,8H2,(H,18,19)
InChIKeyMBKIKLUPERHQIJ-UHFFFAOYSA-N
MW370.70 g/mol
LogP4.57
Rot. Bonds3

About 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one

4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one (PubChem CID 59143093) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one
PubChem CID59143093
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC Name4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCC2
InChIInChI=1S/C15H13BrClNOS/c16-13-10-5-3-6-11(10)15(18-14(13)19)20-8-9-4-1-2-7-12(9)17/h1-2,4,7H,3,5-6,8H2,(H,18,19)
InChIKeyMBKIKLUPERHQIJ-UHFFFAOYSA-N
XLogP4.57
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one (CID 59143093) is 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one is O=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCC2.
What is the InChIKey of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one?
The InChIKey is MBKIKLUPERHQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c16-13-10-5-3-6-11(10)15(18-14(13)19)20-8-9-4-1-2-7-12(9)17/h1-2,4,7H,3,5-6,8H2,(H,18,19).
What are the key properties of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one?
4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one has a molecular weight of 370.70 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 59143093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).