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

C13H12F2N2O3S — CID 134608508

IUPAC(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3C(F)F)C2=O)C(=O)N1
InChIInChI=1S/C13H12F2N2O3S/c14-11(15)10-6-4-17(13(20)7(6)5-21-10)8-2-1-3-9(18)16-12(8)19/h5,8,11H,1-4H2,(H,16,18,19)/t8-/m0/s1
InChIKeyIKAAHXNYOMZIIL-QMMMGPOBSA-N
MW314.31 g/mol
LogP1.84
Rot. Bonds2

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

(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (PubChem CID 134608508) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
PubChem CID134608508
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESO=C1CCC[C@H](N2Cc3c(csc3C(F)F)C2=O)C(=O)N1
InChIInChI=1S/C13H12F2N2O3S/c14-11(15)10-6-4-17(13(20)7(6)5-21-10)8-2-1-3-9(18)16-12(8)19/h5,8,11H,1-4H2,(H,16,18,19)/t8-/m0/s1
InChIKeyIKAAHXNYOMZIIL-QMMMGPOBSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The IUPAC name of (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (CID 134608508) is (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.
What is the SMILES notation for (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The canonical SMILES for (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is O=C1CCC[C@H](N2Cc3c(csc3C(F)F)C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The InChIKey is IKAAHXNYOMZIIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c14-11(15)10-6-4-17(13(20)7(6)5-21-10)8-2-1-3-9(18)16-12(8)19/h5,8,11H,1-4H2,(H,16,18,19)/t8-/m0/s1.
What are the key properties of (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
(3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione has a molecular weight of 314.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(difluoromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is sourced from PubChem (CID 134608508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).