methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate

C16H21NO4S — CID 11001832

IUPACmethyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CN([C@H](C)c3ccccc3)C[C@@H]1CS(=O)(=O)C2
InChIInChI=1S/C16H21NO4S/c1-12(13-6-4-3-5-7-13)17-8-14-9-22(19,20)11-16(14,10-17)15(18)21-2/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyIOYQFWMKJAIXQN-XNRPHZJLSA-N
MW323.41 g/mol
LogP1.27
Rot. Bonds3

About methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate (PubChem CID 11001832) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate
PubChem CID11001832
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CN([C@H](C)c3ccccc3)C[C@@H]1CS(=O)(=O)C2
InChIInChI=1S/C16H21NO4S/c1-12(13-6-4-3-5-7-13)17-8-14-9-22(19,20)11-16(14,10-17)15(18)21-2/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyIOYQFWMKJAIXQN-XNRPHZJLSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate (CID 11001832) is methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12CN([C@H](C)c3ccccc3)C[C@@H]1CS(=O)(=O)C2.
What is the InChIKey of methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is IOYQFWMKJAIXQN-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12(13-6-4-3-5-7-13)17-8-14-9-22(19,20)11-16(14,10-17)15(18)21-2/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-2,2-dioxo-5-[(1R)-1-phenylethyl]-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 11001832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).