(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C12H15NO5S2 — CID 166273591

IUPAC(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12COCC[C@@H]1CN(S(=O)(=O)c1ccsc1)C2
InChIInChI=1S/C12H15NO5S2/c14-11(15)12-7-13(5-9(12)1-3-18-8-12)20(16,17)10-2-4-19-6-10/h2,4,6,9H,1,3,5,7-8H2,(H,14,15)/t9-,12+/m1/s1
InChIKeyHXQYQPPXRMUTAS-SKDRFNHKSA-N
MW317.39 g/mol
LogP0.86
Rot. Bonds3

About (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 166273591) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID166273591
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12COCC[C@@H]1CN(S(=O)(=O)c1ccsc1)C2
InChIInChI=1S/C12H15NO5S2/c14-11(15)12-7-13(5-9(12)1-3-18-8-12)20(16,17)10-2-4-19-6-10/h2,4,6,9H,1,3,5,7-8H2,(H,14,15)/t9-,12+/m1/s1
InChIKeyHXQYQPPXRMUTAS-SKDRFNHKSA-N
XLogP0.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811623
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807422
(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812329
(3aS,6aR)-2-(3-chlorothiophen-2-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070931
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 166273591) is (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12COCC[C@@H]1CN(S(=O)(=O)c1ccsc1)C2.
What is the InChIKey of (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HXQYQPPXRMUTAS-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H15NO5S2/c14-11(15)12-7-13(5-9(12)1-3-18-8-12)20(16,17)10-2-4-19-6-10/h2,4,6,9H,1,3,5,7-8H2,(H,14,15)/t9-,12+/m1/s1.
What are the key properties of (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 166273591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).