[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C23H28N2O5S2 — CID 55525103

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H28N2O5S2/c1-16-5-3-4-12-25(16)32(28,29)20-8-6-18(7-9-20)23(27)30-17(2)22(26)24-13-10-21-19(15-24)11-14-31-21/h6-9,11,14,16-17H,3-5,10,12-13,15H2,1-2H3
InChIKeyMERCVYGJGILCEU-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.44
Rot. Bonds5

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55525103) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55525103
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H28N2O5S2/c1-16-5-3-4-12-25(16)32(28,29)20-8-6-18(7-9-20)23(27)30-17(2)22(26)24-13-10-21-19(15-24)11-14-31-21/h6-9,11,14,16-17H,3-5,10,12-13,15H2,1-2H3
InChIKeyMERCVYGJGILCEU-UHFFFAOYSA-N
XLogP3.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 55525807
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55523853
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557851
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 71685540
2-[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]thiophene-3-carboxamide
CID 7164097
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 75449233

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55525103) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is MERCVYGJGILCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-16-5-3-4-12-25(16)32(28,29)20-8-6-18(7-9-20)23(27)30-17(2)22(26)24-13-10-21-19(15-24)11-14-31-21/h6-9,11,14,16-17H,3-5,10,12-13,15H2,1-2H3.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 476.62 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).