3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide

C22H22N2O4S2 — CID 32935559

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H22N2O4S2/c25-22(23-11-13-28-19-6-2-1-3-7-19)17-5-4-8-20(15-17)30(26,27)24-12-9-21-18(16-24)10-14-29-21/h1-8,10,14-15H,9,11-13,16H2,(H,23,25)
InChIKeyPMXZTHIUBDHYER-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.30
Rot. Bonds7

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide (PubChem CID 32935559) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide
PubChem CID32935559
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H22N2O4S2/c25-22(23-11-13-28-19-6-2-1-3-7-19)17-5-4-8-20(15-17)30(26,27)24-12-9-21-18(16-24)10-14-29-21/h1-8,10,14-15H,9,11-13,16H2,(H,23,25)
InChIKeyPMXZTHIUBDHYER-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(3-phenylmethoxypropyl)benzamide
CID 38012277
N-(3-aminopropyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzamide;hydrochloride
CID 119408776
methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
CID 46441919
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55977376
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33160615
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(thiophen-3-ylmethyl)benzamide
CID 55688312
3-[[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 32919519
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832035
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 46578076
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenoxyethyl)benzamide
CID 4884718
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 39695193
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide (CID 32935559) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide is O=C(NCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide?
The InChIKey is PMXZTHIUBDHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c25-22(23-11-13-28-19-6-2-1-3-7-19)17-5-4-8-20(15-17)30(26,27)24-12-9-21-18(16-24)10-14-29-21/h1-8,10,14-15H,9,11-13,16H2,(H,23,25).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 32935559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).