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

C14H18N2OS — CID 66211793

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CC2CNCC2C1
InChIInChI=1S/C14H18N2OS/c17-14(13-4-9-2-1-3-12(9)18-13)16-7-10-5-15-6-11(10)8-16/h4,10-11,15H,1-3,5-8H2
InChIKeyRFXCSQXTWFHPKJ-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.53
Rot. Bonds1

About 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

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 (PubChem CID 66211793) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
PubChem CID66211793
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CC2CNCC2C1
InChIInChI=1S/C14H18N2OS/c17-14(13-4-9-2-1-3-12(9)18-13)16-7-10-5-15-6-11(10)8-16/h4,10-11,15H,1-3,5-8H2
InChIKeyRFXCSQXTWFHPKJ-UHFFFAOYSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 102679677
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 124743879
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 110107972
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979073
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cc2c(s1)CCC2)N1CC2CNCC2C1.
What is the InChIKey of 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?
The InChIKey is RFXCSQXTWFHPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(13-4-9-2-1-3-12(9)18-13)16-7-10-5-15-6-11(10)8-16/h4,10-11,15H,1-3,5-8H2.
What are the key properties of 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?
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 has a molecular weight of 262.38 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66211793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).