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

C13H12ClFN2O2S2 — CID 61112259

IUPAC4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCc3sccc3C2)c(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2S2/c14-9-5-10(15)11(16)6-13(9)21(18,19)17-3-1-12-8(7-17)2-4-20-12/h2,4-6H,1,3,7,16H2
InChIKeySVQGMCFBMJAGOD-UHFFFAOYSA-N
MW346.84 g/mol
LogP2.87
Rot. Bonds2

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

4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline (PubChem CID 61112259) has the molecular formula C13H12ClFN2O2S2 and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
PubChem CID61112259
Molecular FormulaC13H12ClFN2O2S2
Molecular Weight346.84 g/mol
Exact Mass346.00
IUPAC Name4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCc3sccc3C2)c(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2S2/c14-9-5-10(15)11(16)6-13(9)21(18,19)17-3-1-12-8(7-17)2-4-20-12/h2,4-6H,1,3,7,16H2
InChIKeySVQGMCFBMJAGOD-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
CID 65023455
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline
CID 43255751
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
3-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1H-pyridin-2-one
CID 64607284
5-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107326446
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-pyridinyl]hydrazine
CID 43456785
5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107090927
4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407954
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline?
The IUPAC name of 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline (CID 61112259) is 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline is Nc1cc(S(=O)(=O)N2CCc3sccc3C2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline?
The InChIKey is SVQGMCFBMJAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S2/c14-9-5-10(15)11(16)6-13(9)21(18,19)17-3-1-12-8(7-17)2-4-20-12/h2,4-6H,1,3,7,16H2.
What are the key properties of 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline?
4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline has a molecular weight of 346.84 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline is sourced from PubChem (CID 61112259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).