5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

C11H9BrClNO5S2 — CID 115917735

IUPAC5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESO=C1OC(=O)C2CN(S(=O)(=O)c3cc(Cl)c(Br)s3)CCC12
InChIInChI=1S/C11H9BrClNO5S2/c12-9-7(13)3-8(20-9)21(17,18)14-2-1-5-6(4-14)11(16)19-10(5)15/h3,5-6H,1-2,4H2
InChIKeyAWMQPLQRWFFYPQ-UHFFFAOYSA-N
MW414.69 g/mol
LogP1.87
Rot. Bonds2

About 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (PubChem CID 115917735) has the molecular formula C11H9BrClNO5S2 and a molecular weight of 414.69 g/mol. Its IUPAC name is 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
PubChem CID115917735
Molecular FormulaC11H9BrClNO5S2
Molecular Weight414.69 g/mol
Exact Mass412.88
IUPAC Name5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESO=C1OC(=O)C2CN(S(=O)(=O)c3cc(Cl)c(Br)s3)CCC12
InChIInChI=1S/C11H9BrClNO5S2/c12-9-7(13)3-8(20-9)21(17,18)14-2-1-5-6(4-14)11(16)19-10(5)15/h3,5-6H,1-2,4H2
InChIKeyAWMQPLQRWFFYPQ-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
CID 80577643
N-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 113402591
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
CID 80578871
4-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,6-trimethylpiperazine
CID 113498483
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681040
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767025
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
CID 80578008
2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 80578865

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (CID 115917735) is 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is O=C1OC(=O)C2CN(S(=O)(=O)c3cc(Cl)c(Br)s3)CCC12.
What is the InChIKey of 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The InChIKey is AWMQPLQRWFFYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO5S2/c12-9-7(13)3-8(20-9)21(17,18)14-2-1-5-6(4-14)11(16)19-10(5)15/h3,5-6H,1-2,4H2.
What are the key properties of 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione has a molecular weight of 414.69 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 115917735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).