1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid

C15H19NO4S — CID 4035368

IUPAC1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid
SMILESCC1C(C(=O)O)C2CS(=O)(=O)CC2N1Cc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-10-14(15(17)18)12-8-21(19,20)9-13(12)16(10)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,17,18)
InChIKeyOKBWLSIGTRAHDH-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.00
Rot. Bonds3

About 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid

1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid (PubChem CID 4035368) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid
PubChem CID4035368
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid
SMILESCC1C(C(=O)O)C2CS(=O)(=O)CC2N1Cc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-10-14(15(17)18)12-8-21(19,20)9-13(12)16(10)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,17,18)
InChIKeyOKBWLSIGTRAHDH-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid (CID 4035368) is 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid is CC1C(C(=O)O)C2CS(=O)(=O)CC2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid?
The InChIKey is OKBWLSIGTRAHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-14(15(17)18)12-8-21(19,20)9-13(12)16(10)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid?
1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4035368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).