[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

C14H18N2O3S2 — CID 97378563

IUPAC[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1
InChIInChI=1S/C14H18N2O3S2/c17-14(10-5-8-20-9-10)15-6-3-13-12(15)4-7-16(13)21(18,19)11-1-2-11/h5,8-9,11-13H,1-4,6-7H2/t12-,13+/m1/s1
InChIKeyCEQQHWQYUFYBFP-OLZOCXBDSA-N
MW326.44 g/mol
LogP1.53
Rot. Bonds3

About [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (PubChem CID 97378563) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
PubChem CID97378563
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1
InChIInChI=1S/C14H18N2O3S2/c17-14(10-5-8-20-9-10)15-6-3-13-12(15)4-7-16(13)21(18,19)11-1-2-11/h5,8-9,11-13H,1-4,6-7H2/t12-,13+/m1/s1
InChIKeyCEQQHWQYUFYBFP-OLZOCXBDSA-N
XLogP1.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831944
(4-piperidin-1-ylsulfonylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 138024622
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131650360
(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402359
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
N,N-dimethyl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 134026773
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
[(2R,3S)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 124792962
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802418
[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97459065

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (CID 97378563) is [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1.
What is the InChIKey of [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is CEQQHWQYUFYBFP-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c17-14(10-5-8-20-9-10)15-6-3-13-12(15)4-7-16(13)21(18,19)11-1-2-11/h5,8-9,11-13H,1-4,6-7H2/t12-,13+/m1/s1.
What are the key properties of [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 326.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).