methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate

C17H23NO3S2 — CID 99982180

IUPACmethyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)C2(c3cccs3)CCCC2)C1
InChIInChI=1S/C17H23NO3S2/c1-21-15(19)12-23-13-6-9-18(11-13)16(20)17(7-2-3-8-17)14-5-4-10-22-14/h4-5,10,13H,2-3,6-9,11-12H2,1H3/t13-/m0/s1
InChIKeyRDXZBKKZLFUTCT-ZDUSSCGKSA-N
MW353.51 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982180) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982180
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Namemethyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)C2(c3cccs3)CCCC2)C1
InChIInChI=1S/C17H23NO3S2/c1-21-15(19)12-23-13-6-9-18(11-13)16(20)17(7-2-3-8-17)14-5-4-10-22-14/h4-5,10,13H,2-3,6-9,11-12H2,1H3/t13-/m0/s1
InChIKeyRDXZBKKZLFUTCT-ZDUSSCGKSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Thiophen-2-yl)ethyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 2796084
2-(thiophen-2-yl)-N-{[1-(thiophen-2-yl)cyclopentyl]methyl}acetamide
CID 25882302
N-(2-methoxyethyl)-1-(thiophen-2-yl)cyclopentane-1-carboxamide
CID 42435327
Ethyl 1-[1-(thiophen-2-yl)cyclopentanecarbonyl]piperidine-4-carboxylate
CID 42435336
N-(2-methoxyethyl)-1-(thiophen-2-yl)-N-(thiophen-3-ylmethyl)cyclopentanecarboxamide
CID 49676624
(4-(((4,5-Dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)(1-(thiophen-2-yl)cyclopentyl)methanone
CID 71801045
N-((3-methoxytetrahydrothiophen-3-yl)methyl)-1-(thiophen-2-yl)cyclopentanecarboxamide
CID 71804865
2-(3-Methoxypropyl)-8-[4-(2-thienyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72930366
[(S)-3-[(1-pyrrolidinyl)methyl]-1,4-thiazepan-4-yl][1-(2-thienyl)cyclopentyl]methanone
CID 96559666
2-Thiopheneacetamide, N,N-bis(2-ethylhexyl)-
CID 532848
Acetamide, 2-(2-thiophenyl)-N-ethyl-N-2-ethylhexyl-
CID 91693758
(3S,5R)-3-methyl-5-(2-methylprop-2-enyl)-3-octyl-1-(2-thiophen-2-ylethyl)pyrrolidin-2-one
CID 166439048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99982180) is methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)C2(c3cccs3)CCCC2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is RDXZBKKZLFUTCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-21-15(19)12-23-13-6-9-18(11-13)16(20)17(7-2-3-8-17)14-5-4-10-22-14/h4-5,10,13H,2-3,6-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 353.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(1-thiophen-2-ylcyclopentanecarbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).