1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone

C17H21NO3S — CID 136587203

IUPAC1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone
SMILESO=C(Cc1cccc(C2CC2)c1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C17H21NO3S/c19-17(7-12-2-1-3-14(6-12)13-4-5-13)18-8-15-10-22(20,21)11-16(15)9-18/h1-3,6,13,15-16H,4-5,7-11H2/t15-,16+
InChIKeySNJIQHOROGZVFB-IYBDPMFKSA-N
MW319.43 g/mol
LogP1.61
Rot. Bonds3

About 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone

1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone (PubChem CID 136587203) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone
PubChem CID136587203
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone
SMILESO=C(Cc1cccc(C2CC2)c1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C17H21NO3S/c19-17(7-12-2-1-3-14(6-12)13-4-5-13)18-8-15-10-22(20,21)11-16(15)9-18/h1-3,6,13,15-16H,4-5,7-11H2/t15-,16+
InChIKeySNJIQHOROGZVFB-IYBDPMFKSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 120656765
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[(4aR,8aS)-4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-2-(3-cyclopropylphenyl)ethanone
CID 129347982
4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 166267168
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
2-[1-[(3-cyclopropylphenyl)methyl]azetidin-3-yl]acetic acid
CID 79978496
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 167903948
4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone (CID 136587203) is 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone is O=C(Cc1cccc(C2CC2)c1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone?
The InChIKey is SNJIQHOROGZVFB-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-17(7-12-2-1-3-14(6-12)13-4-5-13)18-8-15-10-22(20,21)11-16(15)9-18/h1-3,6,13,15-16H,4-5,7-11H2/t15-,16+.
What are the key properties of 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone?
1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone has a molecular weight of 319.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone is sourced from PubChem (CID 136587203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).