[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone

C12H15ClN2OS — CID 103403503

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CC[C@H]3CNC[C@H]32)c1Cl
InChIInChI=1S/C12H15ClN2OS/c1-7-6-17-11(10(7)13)12(16)15-3-2-8-4-14-5-9(8)15/h6,8-9,14H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyOJMUBXPBFZSKKR-DTWKUNHWSA-N
MW270.78 g/mol
LogP2.14
Rot. Bonds1

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 103403503) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID103403503
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CC[C@H]3CNC[C@H]32)c1Cl
InChIInChI=1S/C12H15ClN2OS/c1-7-6-17-11(10(7)13)12(16)15-3-2-8-4-14-5-9(8)15/h6,8-9,14H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyOJMUBXPBFZSKKR-DTWKUNHWSA-N
XLogP2.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80640867
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 70708030
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122591
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 43594822
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059
(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406238
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 133126161

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone (CID 103403503) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CC[C@H]3CNC[C@H]32)c1Cl.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is OJMUBXPBFZSKKR-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-7-6-17-11(10(7)13)12(16)15-3-2-8-4-14-5-9(8)15/h6,8-9,14H,2-5H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 270.78 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 103403503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).