2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide

C17H17BrN2O2S — CID 86924670

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
SMILESCC(Sc1ccc(Br)cn1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C17H17BrN2O2S/c1-11(23-16-7-6-12(18)10-19-16)17(21)20-14-8-9-22-15-5-3-2-4-13(14)15/h2-7,10-11,14H,8-9H2,1H3,(H,20,21)
InChIKeyJPJOOHCLORATMZ-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.96
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide (PubChem CID 86924670) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
PubChem CID86924670
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
SMILESCC(Sc1ccc(Br)cn1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C17H17BrN2O2S/c1-11(23-16-7-6-12(18)10-19-16)17(21)20-14-8-9-22-15-5-3-2-4-13(14)15/h2-7,10-11,14H,8-9H2,1H3,(H,20,21)
InChIKeyJPJOOHCLORATMZ-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 86919099
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CID 93300423
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
CID 146094021
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627
2-(azetidin-3-yl)-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 116675622
N-(3,4-dihydro-2H-chromen-4-yl)-2-pyrazol-1-ylpropanamide
CID 47156481

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide (CID 86924670) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide is CC(Sc1ccc(Br)cn1)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide?
The InChIKey is JPJOOHCLORATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-11(23-16-7-6-12(18)10-19-16)17(21)20-14-8-9-22-15-5-3-2-4-13(14)15/h2-7,10-11,14H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide has a molecular weight of 393.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide is sourced from PubChem (CID 86924670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).