(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione

C13H13ClN2O3S — CID 134608394

IUPAC(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
SMILESCc1sc(Cl)c2c1CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13ClN2O3S/c1-6-7-5-16(13(19)10(7)11(14)20-6)8-3-2-4-9(17)15-12(8)18/h8H,2-5H2,1H3,(H,15,17,18)/t8-/m0/s1
InChIKeyRMEFRDHDZYDOHJ-QMMMGPOBSA-N
MW312.78 g/mol
LogP1.86
Rot. Bonds1

About (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione

(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione (PubChem CID 134608394) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
PubChem CID134608394
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
SMILESCc1sc(Cl)c2c1CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13ClN2O3S/c1-6-7-5-16(13(19)10(7)11(14)20-6)8-3-2-4-9(17)15-12(8)18/h8H,2-5H2,1H3,(H,15,17,18)/t8-/m0/s1
InChIKeyRMEFRDHDZYDOHJ-QMMMGPOBSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608405
3-(4-chloro-7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342046
3-(3-methyl-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 156817498
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570
3-(7-cyclopropyl-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342547
3-(4-chloro-7-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342054
3-(3-cyclopentyl-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608334
3-(4-chloro-7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342126
3-[5-chloro-4-(dimethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342407
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
3-(3-tert-butyl-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 162504424

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The IUPAC name of (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione (CID 134608394) is (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione.
What is the SMILES notation for (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The canonical SMILES for (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione is Cc1sc(Cl)c2c1CN([C@H]1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
The InChIKey is RMEFRDHDZYDOHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-6-7-5-16(13(19)10(7)11(14)20-6)8-3-2-4-9(17)15-12(8)18/h8H,2-5H2,1H3,(H,15,17,18)/t8-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione?
(3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione has a molecular weight of 312.78 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-1-methyl-4-oxo-6H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione is sourced from PubChem (CID 134608394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).