(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C23H20FNO4S2 — CID 25102714

IUPAC(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H20FNO4S2/c1-15-4-10-18(11-5-15)31(28,29)25-20(21-3-2-14-30-21)13-12-19(23(26)27)22(25)16-6-8-17(24)9-7-16/h2-12,14,20,22H,13H2,1H3,(H,26,27)/t20-,22-/m0/s1
InChIKeySICOOIUPSSJWPJ-UNMCSNQZSA-N
MW457.55 g/mol
LogP5.08
Rot. Bonds5

About (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102714) has the molecular formula C23H20FNO4S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102714
Molecular FormulaC23H20FNO4S2
Molecular Weight457.55 g/mol
Exact Mass457.08
IUPAC Name(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H20FNO4S2/c1-15-4-10-18(11-5-15)31(28,29)25-20(21-3-2-14-30-21)13-12-19(23(26)27)22(25)16-6-8-17(24)9-7-16/h2-12,14,20,22H,13H2,1H3,(H,26,27)/t20-,22-/m0/s1
InChIKeySICOOIUPSSJWPJ-UNMCSNQZSA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102714) is (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is SICOOIUPSSJWPJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H20FNO4S2/c1-15-4-10-18(11-5-15)31(28,29)25-20(21-3-2-14-30-21)13-12-19(23(26)27)22(25)16-6-8-17(24)9-7-16/h2-12,14,20,22H,13H2,1H3,(H,26,27)/t20-,22-/m0/s1.
What are the key properties of (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).