[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

C14H18N2O2S — CID 120658273

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18N2O2S/c17-14(16-6-10-4-15-5-11(10)7-16)13-3-9-8-18-2-1-12(9)19-13/h3,10-11,15H,1-2,4-8H2/t10-,11+
InChIKeyHTMWDVAXMXHKHV-PHIMTYICSA-N
MW278.38 g/mol
LogP1.11
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (PubChem CID 120658273) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
PubChem CID120658273
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18N2O2S/c17-14(16-6-10-4-15-5-11(10)7-16)13-3-9-8-18-2-1-12(9)19-13/h3,10-11,15H,1-2,4-8H2/t10-,11+
InChIKeyHTMWDVAXMXHKHV-PHIMTYICSA-N
XLogP1.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone with MolForge

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 66211793
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 122147908
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
N-pyrrolidin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 119453037
(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627226
[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 165394935
[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 171491000
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95286891
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95606658
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 120659073
N-(3-aminobutyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 119498408
[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 86903571

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (CID 120658273) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is O=C(c1cc2c(s1)CCOC2)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The InChIKey is HTMWDVAXMXHKHV-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-14(16-6-10-4-15-5-11(10)7-16)13-3-9-8-18-2-1-12(9)19-13/h3,10-11,15H,1-2,4-8H2/t10-,11+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is sourced from PubChem (CID 120658273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).