(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C17H18ClNO2S — CID 97211126

IUPAC(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C17H18ClNO2S/c18-16-5-4-15(22-16)17(21)19-7-6-13(10-19)8-12-2-1-3-14(9-12)11-20/h1-5,9,13,20H,6-8,10-11H2/t13-/m1/s1
InChIKeyCTQNFNBUMKBGCT-CYBMUJFWSA-N
MW335.86 g/mol
LogP3.60
Rot. Bonds4

About (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 97211126) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID97211126
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C17H18ClNO2S/c18-16-5-4-15(22-16)17(21)19-7-6-13(10-19)8-12-2-1-3-14(9-12)11-20/h1-5,9,13,20H,6-8,10-11H2/t13-/m1/s1
InChIKeyCTQNFNBUMKBGCT-CYBMUJFWSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97126462
(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97207529
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
(5-chlorothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542062
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72867420
(5-chlorothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 128961505
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451869
1-ethyl-4-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyridin-2-one
CID 97136366

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 97211126) is (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)s1)N1CC[C@H](Cc2cccc(CO)c2)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CTQNFNBUMKBGCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-16-5-4-15(22-16)17(21)19-7-6-13(10-19)8-12-2-1-3-14(9-12)11-20/h1-5,9,13,20H,6-8,10-11H2/t13-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 335.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).