3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one

C13H14F2N2O2S — CID 134608506

IUPAC3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one
SMILESO=C1NCCCCC1N1Cc2c(csc2C(F)F)C1=O
InChIInChI=1S/C13H14F2N2O2S/c14-11(15)10-7-5-17(13(19)8(7)6-20-10)9-3-1-2-4-16-12(9)18/h6,9,11H,1-5H2,(H,16,18)
InChIKeyYSRMKRLKDZRRKN-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.31
Rot. Bonds2

About 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one

3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one (PubChem CID 134608506) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one
PubChem CID134608506
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one
SMILESO=C1NCCCCC1N1Cc2c(csc2C(F)F)C1=O
InChIInChI=1S/C13H14F2N2O2S/c14-11(15)10-7-5-17(13(19)8(7)6-20-10)9-3-1-2-4-16-12(9)18/h6,9,11H,1-5H2,(H,16,18)
InChIKeyYSRMKRLKDZRRKN-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one?
The IUPAC name of 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one (CID 134608506) is 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one.
What is the SMILES notation for 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one?
The canonical SMILES for 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one is O=C1NCCCCC1N1Cc2c(csc2C(F)F)C1=O.
What is the InChIKey of 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one?
The InChIKey is YSRMKRLKDZRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c14-11(15)10-7-5-17(13(19)8(7)6-20-10)9-3-1-2-4-16-12(9)18/h6,9,11H,1-5H2,(H,16,18).
What are the key properties of 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one?
3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one has a molecular weight of 300.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(2-oxoazepan-3-yl)-4H-thieno[3,4-c]pyrrol-6-one is sourced from PubChem (CID 134608506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).