methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C12H15NO3S2 — CID 86264222

IUPACmethyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C12H15NO3S2/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyLTAHMFCTVSMBTC-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264222) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264222
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Namemethyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C12H15NO3S2/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyLTAHMFCTVSMBTC-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 86264222) is methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2cccs2)C1.
What is the InChIKey of methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is LTAHMFCTVSMBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 285.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).