(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

C21H21ClN2O4S2 — CID 87747821

IUPAC(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESNC(=O)CN1CCc2sccc2C1.O=S(=O)(Oc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClO3S.C9H12N2OS/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10;10-9(12)6-11-3-1-8-7(5-11)2-4-13-8/h1-9H;2,4H,1,3,5-6H2,(H2,10,12)
InChIKeyITPBZEFDJPUJKY-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.70
Rot. Bonds5

About (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide

(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (PubChem CID 87747821) has the molecular formula C21H21ClN2O4S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.

Molecular Properties

Compound Name(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
PubChem CID87747821
Molecular FormulaC21H21ClN2O4S2
Molecular Weight465.00 g/mol
Exact Mass464.06
IUPAC Name(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
SMILESNC(=O)CN1CCc2sccc2C1.O=S(=O)(Oc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClO3S.C9H12N2OS/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10;10-9(12)6-11-3-1-8-7(5-11)2-4-13-8/h1-9H;2,4H,1,3,5-6H2,(H2,10,12)
InChIKeyITPBZEFDJPUJKY-UHFFFAOYSA-N
XLogP3.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 18008469
(2-chlorophenyl) benzenesulfonate
CID 21122233
2-chloro-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]benzohydrazide
CID 18138052
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-phenylpropan-2-one
CID 62023515
1-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62023511
3-[benzyl-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]propanamide
CID 41361089
5-(2-chloroprop-2-enyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 130636672
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydron;chloride
CID 657310
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylpropanoic acid
CID 62272475
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 46690281
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-fluorophenyl)acetamide
CID 17497850
benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87986731

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The IUPAC name of (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide (CID 87747821) is (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide.
What is the SMILES notation for (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The canonical SMILES for (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is NC(=O)CN1CCc2sccc2C1.O=S(=O)(Oc1ccccc1Cl)c1ccccc1.
What is the InChIKey of (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
The InChIKey is ITPBZEFDJPUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S.C9H12N2OS/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10;10-9(12)6-11-3-1-8-7(5-11)2-4-13-8/h1-9H;2,4H,1,3,5-6H2,(H2,10,12).
What are the key properties of (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide?
(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide has a molecular weight of 465.00 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide is sourced from PubChem (CID 87747821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).