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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Related Compounds

5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625
methyl 5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]thiophene-2-carboxylate
CID 95299833
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907136
5-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 54907275
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129

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).