N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide

C12H17ClN2O3S — CID 79410702

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H17ClN2O3S/c1-14(4-8-2-3-11(13)19-8)12(18)7-15-5-9(16)10(17)6-15/h2-3,9-10,16-17H,4-7H2,1H3/t9-,10+
InChIKeyWOTUUHYRZRCHCJ-AOOOYVTPSA-N
MW304.80 g/mol
LogP0.40
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide (PubChem CID 79410702) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
PubChem CID79410702
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H17ClN2O3S/c1-14(4-8-2-3-11(13)19-8)12(18)7-15-5-9(16)10(17)6-15/h2-3,9-10,16-17H,4-7H2,1H3/t9-,10+
InChIKeyWOTUUHYRZRCHCJ-AOOOYVTPSA-N
XLogP0.40
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-4-methylpyrrolidin-1-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 103577273
N-[(5-chlorothiophen-2-yl)methyl]-2-(3-hydroxypyrrolidin-1-yl)-N-methylacetamide
CID 62918194
N-[(5-chlorothiophen-2-yl)methyl]-2-[2-(hydroxymethyl)morpholin-4-yl]-N-methylacetamide
CID 79832873
N-[(5-chlorothiophen-2-yl)methyl]-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methylacetamide
CID 95757813
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-propylacetamide
CID 30957750
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydroindol-1-yl)-N-methylacetamide
CID 112799700
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 78792569
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 39719183
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[(4-fluorophenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 112841545
N-[(5-chlorothiophen-2-yl)methyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 62467093
N-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide (CID 79410702) is N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide is CN(Cc1ccc(Cl)s1)C(=O)CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is WOTUUHYRZRCHCJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-14(4-8-2-3-11(13)19-8)12(18)7-15-5-9(16)10(17)6-15/h2-3,9-10,16-17H,4-7H2,1H3/t9-,10+.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 304.80 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 79410702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).