4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline

C14H15FN2O2S2 — CID 61127204

IUPAC4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline
SMILESCC1c2ccsc2CCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C14H15FN2O2S2/c1-9-11-5-7-20-13(11)4-6-17(9)21(18,19)14-8-10(16)2-3-12(14)15/h2-3,5,7-9H,4,6,16H2,1H3
InChIKeyPZWQAKICEYZAQM-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.78
Rot. Bonds2

About 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline

4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline (PubChem CID 61127204) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline
PubChem CID61127204
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Name4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline
SMILESCC1c2ccsc2CCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C14H15FN2O2S2/c1-9-11-5-7-20-13(11)4-6-17(9)21(18,19)14-8-10(16)2-3-12(14)15/h2-3,5,7-9H,4,6,16H2,1H3
InChIKeyPZWQAKICEYZAQM-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.78
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-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011052
5-(bromomethylsulfonyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 83085545
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
(4R)-5-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 41187095
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]furan-2-carboxylic acid
CID 61041596
N-methyl-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]pyrimidin-2-amine
CID 62157440
4-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 62590534
4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]morpholine
CID 47141640
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
3-fluoro-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011245
ethyl 4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]piperazine-1-carboxylate
CID 47060356
(4R)-5-tert-butyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 155312390

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline?
The IUPAC name of 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline (CID 61127204) is 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline?
The canonical SMILES for 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline is CC1c2ccsc2CCN1S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline?
The InChIKey is PZWQAKICEYZAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c1-9-11-5-7-20-13(11)4-6-17(9)21(18,19)14-8-10(16)2-3-12(14)15/h2-3,5,7-9H,4,6,16H2,1H3.
What are the key properties of 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline?
4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline has a molecular weight of 326.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]aniline is sourced from PubChem (CID 61127204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).