[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride

C17H18BrClN2OS — CID 120656367

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(Br)cc2)s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H17BrN2OS.ClH/c18-14-3-1-11(2-4-14)15-5-6-16(22-15)17(21)20-9-12-7-19-8-13(12)10-20;/h1-6,12-13,19H,7-10H2;1H/t12-,13+;
InChIKeyMJVOZUZXPDYWBY-OEEJBDNKSA-N
MW413.77 g/mol
LogP3.89
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 120656367) has the molecular formula C17H18BrClN2OS and a molecular weight of 413.77 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID120656367
Molecular FormulaC17H18BrClN2OS
Molecular Weight413.77 g/mol
Exact Mass412.00
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(Br)cc2)s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H17BrN2OS.ClH/c18-14-3-1-11(2-4-14)15-5-6-16(22-15)17(21)20-9-12-7-19-8-13(12)10-20;/h1-6,12-13,19H,7-10H2;1H/t12-,13+;
InChIKeyMJVOZUZXPDYWBY-OEEJBDNKSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(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
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 120658448
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-bromophenyl)ethanone
CID 66212767
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120656350
5-(4-bromophenyl)-N-methyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119551500
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
5-(4-bromophenyl)-N-methyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 119442269
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
1-[5-(4-bromophenyl)thiophene-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957477
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 120656340

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]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride (CID 120656367) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride is Cl.O=C(c1ccc(-c2ccc(Br)cc2)s1)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]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is MJVOZUZXPDYWBY-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H17BrN2OS.ClH/c18-14-3-1-11(2-4-14)15-5-6-16(22-15)17(21)20-9-12-7-19-8-13(12)10-20;/h1-6,12-13,19H,7-10H2;1H/t12-,13+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120656367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).