(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide

C7H12N2O3S — CID 178190689

IUPAC(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@@]12CNC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C7H12N2O3S/c8-6(10)7-3-9-1-5(7)2-13(11,12)4-7/h5,9H,1-4H2,(H2,8,10)/t5-,7+/m0/s1
InChIKeyKKCVDRKIPQOCCT-CAHLUQPWSA-N
MW204.25 g/mol
LogP-1.89
Rot. Bonds1

About (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide (PubChem CID 178190689) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide
PubChem CID178190689
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@@]12CNC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C7H12N2O3S/c8-6(10)7-3-9-1-5(7)2-13(11,12)4-7/h5,9H,1-4H2,(H2,8,10)/t5-,7+/m0/s1
InChIKeyKKCVDRKIPQOCCT-CAHLUQPWSA-N
XLogP-1.89
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(1R)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 118108637
(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid
CID 125449000
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
3,8-diazabicyclo[4.2.0]octane-1-carboxamide
CID 123441292
4-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 114486962
2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxamide
CID 12962923
2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-ol;dihydrochloride
CID 170913208
1-[(E)-but-2-en-2-yl]-3-azabicyclo[3.1.0]hexane
CID 143400629
(3aS,6aS)-N,N-diethyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxamide
CID 120679184
1-cyclopropylcyclohexane-1-carboxamide
CID 57435201
(3aS,6aS)-N-(cyclopropylmethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxamide
CID 120679190
bicyclo[3.1.0]hexane-1-carboxamide
CID 55288730

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide (CID 178190689) is (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide is NC(=O)[C@@]12CNC[C@H]1CS(=O)(=O)C2.
What is the InChIKey of (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is KKCVDRKIPQOCCT-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H12N2O3S/c8-6(10)7-3-9-1-5(7)2-13(11,12)4-7/h5,9H,1-4H2,(H2,8,10)/t5-,7+/m0/s1.
What are the key properties of (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 204.25 g/mol, XLogP of -1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 178190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).