4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one

C17H20N2O3S3 — CID 17427828

IUPAC4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1cccs1
InChIInChI=1S/C17H20N2O3S3/c20-15(16-6-4-11-23-16)5-3-12-24-17-8-7-14(13-18-17)25(21,22)19-9-1-2-10-19/h4,6-8,11,13H,1-3,5,9-10,12H2
InChIKeyJINRCDFLUBLQIP-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.68
Rot. Bonds8

About 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 17427828) has the molecular formula C17H20N2O3S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID17427828
Molecular FormulaC17H20N2O3S3
Molecular Weight396.56 g/mol
Exact Mass396.06
IUPAC Name4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1cccs1
InChIInChI=1S/C17H20N2O3S3/c20-15(16-6-4-11-23-16)5-3-12-24-17-8-7-14(13-18-17)25(21,22)19-9-1-2-10-19/h4,6-8,11,13H,1-3,5,9-10,12H2
InChIKeyJINRCDFLUBLQIP-UHFFFAOYSA-N
XLogP3.68
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 46815210
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 30748289
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55484381
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598

Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 17427828) is 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1cccs1.
What is the InChIKey of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is JINRCDFLUBLQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S3/c20-15(16-6-4-11-23-16)5-3-12-24-17-8-7-14(13-18-17)25(21,22)19-9-1-2-10-19/h4,6-8,11,13H,1-3,5,9-10,12H2.
What are the key properties of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 396.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 17427828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).