(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H23N3O2S — CID 97377343

IUPAC(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)s3)C[C@H]2N1C(C)=O
InChIInChI=1S/C16H23N3O2S/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21)/t12-,14-,15+/m0/s1
InChIKeyVZMQDNQRBXFIKY-AEGPPILISA-N
MW321.45 g/mol
LogP1.22
Rot. Bonds3

About (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97377343) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97377343
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)s3)C[C@H]2N1C(C)=O
InChIInChI=1S/C16H23N3O2S/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21)/t12-,14-,15+/m0/s1
InChIKeyVZMQDNQRBXFIKY-AEGPPILISA-N
XLogP1.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97377343) is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)s3)C[C@H]2N1C(C)=O.
What is the InChIKey of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is VZMQDNQRBXFIKY-AEGPPILISA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21)/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).