(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H17ClN2O2S — CID 91763343

IUPAC(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-14(2)8-5-9(7-16)15(6-8)12(17)10-3-4-11(13)18-10/h3-4,8-9,16H,5-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyIFBHCLSGPUWBAB-BDAKNGLRSA-N
MW288.80 g/mol
LogP1.54
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 91763343) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID91763343
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-14(2)8-5-9(7-16)15(6-8)12(17)10-3-4-11(13)18-10/h3-4,8-9,16H,5-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyIFBHCLSGPUWBAB-BDAKNGLRSA-N
XLogP1.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 91763343) is (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IFBHCLSGPUWBAB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-14(2)8-5-9(7-16)15(6-8)12(17)10-3-4-11(13)18-10/h3-4,8-9,16H,5-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 288.80 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91763343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).