(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione

C12H11BrN2O3S — CID 134608405

IUPAC(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3Br)C2=O)C(=O)N1
InChIInChI=1S/C12H11BrN2O3S/c13-10-6-4-15(12(18)7(6)5-19-10)8-2-1-3-9(16)14-11(8)17/h5,8H,1-4H2,(H,14,16,17)/t8-/m0/s1
InChIKeyLGVDPTCVXGVGNN-QMMMGPOBSA-N
MW343.20 g/mol
LogP1.66
Rot. Bonds1

About (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione

(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione (PubChem CID 134608405) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
PubChem CID134608405
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3Br)C2=O)C(=O)N1
InChIInChI=1S/C12H11BrN2O3S/c13-10-6-4-15(12(18)7(6)5-19-10)8-2-1-3-9(16)14-11(8)17/h5,8H,1-4H2,(H,14,16,17)/t8-/m0/s1
InChIKeyLGVDPTCVXGVGNN-QMMMGPOBSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione with MolForge

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Related Compounds

3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
4-[[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]benzaldehyde
CID 166681484
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-(3-methyl-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 156817498
3-[3-[(4-methylphenoxy)methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 163269119
3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
3-[3-[5-(2,6-dichlorophenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167632308
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608394
3-[6-oxo-3-[3-oxo-3-(1,3-thiazol-2-yl)propyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 162185878

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The IUPAC name of (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione (CID 134608405) is (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione.
What is the SMILES notation for (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The canonical SMILES for (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione is O=C1CCC[C@H](N2Cc3c(csc3Br)C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The InChIKey is LGVDPTCVXGVGNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c13-10-6-4-15(12(18)7(6)5-19-10)8-2-1-3-9(16)14-11(8)17/h5,8H,1-4H2,(H,14,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione has a molecular weight of 343.20 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione is sourced from PubChem (CID 134608405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).