(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C14H19N3O4S2 — CID 97458153

IUPAC(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H19N3O4S2/c1-15-13(18)11-5-10-6-16(14(19)9-3-4-22-8-9)7-12(10)17(11)23(2,20)21/h3-4,8,10-12H,5-7H2,1-2H3,(H,15,18)/t10-,11-,12+/m1/s1
InChIKeyMUSQJSHTOIAONM-UTUOFQBUSA-N
MW357.46 g/mol
LogP-0.03
Rot. Bonds3

About (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97458153) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97458153
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H19N3O4S2/c1-15-13(18)11-5-10-6-16(14(19)9-3-4-22-8-9)7-12(10)17(11)23(2,20)21/h3-4,8,10-12H,5-7H2,1-2H3,(H,15,18)/t10-,11-,12+/m1/s1
InChIKeyMUSQJSHTOIAONM-UTUOFQBUSA-N
XLogP-0.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97458153) is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1S(C)(=O)=O.
What is the InChIKey of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is MUSQJSHTOIAONM-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-15-13(18)11-5-10-6-16(14(19)9-3-4-22-8-9)7-12(10)17(11)23(2,20)21/h3-4,8,10-12H,5-7H2,1-2H3,(H,15,18)/t10-,11-,12+/m1/s1.
What are the key properties of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 357.46 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(thiophene-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97458153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).