(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone

C16H16N2OS — CID 78774467

IUPAC(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccnc1Sc1ccccc1)N1CCCC1
InChIInChI=1S/C16H16N2OS/c19-16(18-11-4-5-12-18)14-9-6-10-17-15(14)20-13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12H2
InChIKeyAAYLVCMKSIUYNS-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.47
Rot. Bonds3

About (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone

(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone (PubChem CID 78774467) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
PubChem CID78774467
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccnc1Sc1ccccc1)N1CCCC1
InChIInChI=1S/C16H16N2OS/c19-16(18-11-4-5-12-18)14-9-6-10-17-15(14)20-13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12H2
InChIKeyAAYLVCMKSIUYNS-UHFFFAOYSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 55532652
(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850271
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 55546321
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
N-(5-bromo-2-pyridinyl)-1-(2-phenylsulfanylpyridine-3-carbonyl)piperidine-4-carboxamide
CID 55812829
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171

Frequently Asked Questions

What is the IUPAC name of (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone (CID 78774467) is (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone is O=C(c1cccnc1Sc1ccccc1)N1CCCC1.
What is the InChIKey of (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The InChIKey is AAYLVCMKSIUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-16(18-11-4-5-12-18)14-9-6-10-17-15(14)20-13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12H2.
What are the key properties of (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone has a molecular weight of 284.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 78774467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).