(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C20H15F4NO3S2 — CID 6976148

IUPAC(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F4NO3S2/c21-14-2-1-3-16(12-14)30(26,27)25-10-8-18-17(9-11-29-18)19(25)13-4-6-15(7-5-13)28-20(22,23)24/h1-7,9,11-12,19H,8,10H2/t19-/m0/s1
InChIKeyRXXNJYLMCFRUCQ-IBGZPJMESA-N
MW457.47 g/mol
LogP5.12
Rot. Bonds4

About (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 6976148) has the molecular formula C20H15F4NO3S2 and a molecular weight of 457.47 g/mol. Its IUPAC name is (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID6976148
Molecular FormulaC20H15F4NO3S2
Molecular Weight457.47 g/mol
Exact Mass457.04
IUPAC Name(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F4NO3S2/c21-14-2-1-3-16(12-14)30(26,27)25-10-8-18-17(9-11-29-18)19(25)13-4-6-15(7-5-13)28-20(22,23)24/h1-7,9,11-12,19H,8,10H2/t19-/m0/s1
InChIKeyRXXNJYLMCFRUCQ-IBGZPJMESA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 7171198
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
(4-fluorophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 21264416
(4S)-5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 7194985
5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 2814292
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
(4S)-4-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 7298517
N-[2-methoxy-5-[[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]sulfonyl]phenyl]acetamide
CID 26540145
(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-sulfonamide
CID 95933696
5-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-1H-pyrazin-2-one
CID 54518869
(4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28941144
(4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 59934252

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 6976148) is (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is O=S(=O)(c1cccc(F)c1)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is RXXNJYLMCFRUCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4NO3S2/c21-14-2-1-3-16(12-14)30(26,27)25-10-8-18-17(9-11-29-18)19(25)13-4-6-15(7-5-13)28-20(22,23)24/h1-7,9,11-12,19H,8,10H2/t19-/m0/s1.
What are the key properties of (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 457.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 6976148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).