methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

C10H13NO5S2 — CID 167188486

IUPACmethyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H](O)C2)s1
InChIInChI=1S/C10H13NO5S2/c1-16-10(13)8-2-3-9(17-8)18(14,15)11-5-4-7(12)6-11/h2-3,7,12H,4-6H2,1H3/t7-/m0/s1
InChIKeySUFHCAFMMXGXGJ-ZETCQYMHSA-N
MW291.35 g/mol
LogP0.29
Rot. Bonds3

About methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 167188486) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID167188486
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Namemethyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H](O)C2)s1
InChIInChI=1S/C10H13NO5S2/c1-16-10(13)8-2-3-9(17-8)18(14,15)11-5-4-7(12)6-11/h2-3,7,12H,4-6H2,1H3/t7-/m0/s1
InChIKeySUFHCAFMMXGXGJ-ZETCQYMHSA-N
XLogP0.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (CID 167188486) is methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CC[C@H](O)C2)s1.
What is the InChIKey of methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is SUFHCAFMMXGXGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-16-10(13)8-2-3-9(17-8)18(14,15)11-5-4-7(12)6-11/h2-3,7,12H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 167188486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).