3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline

C13H12F2N2O2S2 — CID 65023455

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)c(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-10-5-9(16)6-12(13(10)15)21(18,19)17-3-1-11-8(7-17)2-4-20-11/h2,4-6H,1,3,7,16H2
InChIKeyYWQJHDWKFIPVOA-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.36
Rot. Bonds2

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline (PubChem CID 65023455) has the molecular formula C13H12F2N2O2S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
PubChem CID65023455
Molecular FormulaC13H12F2N2O2S2
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
SMILESNc1cc(F)c(F)c(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-10-5-9(16)6-12(13(10)15)21(18,19)17-3-1-11-8(7-17)2-4-20-11/h2,4-6H,1,3,7,16H2
InChIKeyYWQJHDWKFIPVOA-UHFFFAOYSA-N
XLogP2.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline (CID 65023455) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline is Nc1cc(F)c(F)c(S(=O)(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline?
The InChIKey is YWQJHDWKFIPVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S2/c14-10-5-9(16)6-12(13(10)15)21(18,19)17-3-1-11-8(7-17)2-4-20-11/h2,4-6H,1,3,7,16H2.
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline has a molecular weight of 330.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline is sourced from PubChem (CID 65023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).