1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone

C18H24N2O3S — CID 165422745

IUPAC1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(CO)C1
InChIInChI=1S/C18H24N2O3S/c21-12-18-10-19(16(22)6-13-4-5-24-9-13)7-15(18)8-20(11-18)17(23)14-2-1-3-14/h4-5,9,14-15,21H,1-3,6-8,10-12H2/t15-,18+/m0/s1
InChIKeyZUGKUZCKGINGKU-MAUKXSAKSA-N
MW348.47 g/mol
LogP1.37
Rot. Bonds4

About 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone

1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone (PubChem CID 165422745) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone
PubChem CID165422745
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(CO)C1
InChIInChI=1S/C18H24N2O3S/c21-12-18-10-19(16(22)6-13-4-5-24-9-13)7-15(18)8-20(11-18)17(23)14-2-1-3-14/h4-5,9,14-15,21H,1-3,6-8,10-12H2/t15-,18+/m0/s1
InChIKeyZUGKUZCKGINGKU-MAUKXSAKSA-N
XLogP1.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 154789923
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627209
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
N'-hydroxy-1-(2-thiophen-3-ylacetyl)piperidine-3-carboximidamide
CID 77041855

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone (CID 165422745) is 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The InChIKey is ZUGKUZCKGINGKU-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-12-18-10-19(16(22)6-13-4-5-24-9-13)7-15(18)8-20(11-18)17(23)14-2-1-3-14/h4-5,9,14-15,21H,1-3,6-8,10-12H2/t15-,18+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone has a molecular weight of 348.47 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 165422745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).