1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone

C18H24N2O2S2 — CID 10021707

IUPAC1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone
SMILESO=C([C@@H]1CSCN1C(=O)CC1CCc2sccc2C1)N1CCCC1
InChIInChI=1S/C18H24N2O2S2/c21-17(10-13-3-4-16-14(9-13)5-8-24-16)20-12-23-11-15(20)18(22)19-6-1-2-7-19/h5,8,13,15H,1-4,6-7,9-12H2/t13?,15-/m0/s1
InChIKeyABFUMNXGFNTJGI-WUJWULDRSA-N
MW364.54 g/mol
LogP2.77
Rot. Bonds3

About 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone

1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone (PubChem CID 10021707) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone
PubChem CID10021707
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone
SMILESO=C([C@@H]1CSCN1C(=O)CC1CCc2sccc2C1)N1CCCC1
InChIInChI=1S/C18H24N2O2S2/c21-17(10-13-3-4-16-14(9-13)5-8-24-16)20-12-23-11-15(20)18(22)19-6-1-2-7-19/h5,8,13,15H,1-4,6-7,9-12H2/t13?,15-/m0/s1
InChIKeyABFUMNXGFNTJGI-WUJWULDRSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone?
The IUPAC name of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone (CID 10021707) is 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone is O=C([C@@H]1CSCN1C(=O)CC1CCc2sccc2C1)N1CCCC1.
What is the InChIKey of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone?
The InChIKey is ABFUMNXGFNTJGI-WUJWULDRSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c21-17(10-13-3-4-16-14(9-13)5-8-24-16)20-12-23-11-15(20)18(22)19-6-1-2-7-19/h5,8,13,15H,1-4,6-7,9-12H2/t13?,15-/m0/s1.
What are the key properties of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone?
1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone has a molecular weight of 364.54 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-2-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)ethanone is sourced from PubChem (CID 10021707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).