2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid

C27H20F3NO3S — CID 166171550

IUPAC2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(SC)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc3ccccc23)cc1=O
InChIInChI=1S/C27H20F3NO3S/c1-16(26(33)34)31-23(32)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)24(25(31)35-2)19-10-6-11-21(14-19)27(28,29)30/h3-12,14-15H,1,13H2,2H3,(H,33,34)
InChIKeyAUZPJXOWMQAVHX-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.56
Rot. Bonds6

About 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid

2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid (PubChem CID 166171550) has the molecular formula C27H20F3NO3S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid
PubChem CID166171550
Molecular FormulaC27H20F3NO3S
Molecular Weight495.52 g/mol
Exact Mass495.11
IUPAC Name2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(SC)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc3ccccc23)cc1=O
InChIInChI=1S/C27H20F3NO3S/c1-16(26(33)34)31-23(32)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)24(25(31)35-2)19-10-6-11-21(14-19)27(28,29)30/h3-12,14-15H,1,13H2,2H3,(H,33,34)
InChIKeyAUZPJXOWMQAVHX-UHFFFAOYSA-N
XLogP6.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166171399
N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
CID 166171350
methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 44556457
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436
2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171565
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732106
(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70690188
1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171581
methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732215
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid (CID 166171550) is 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid is C=C(C(=O)O)n1c(SC)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc3ccccc23)cc1=O.
What is the InChIKey of 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid?
The InChIKey is AUZPJXOWMQAVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO3S/c1-16(26(33)34)31-23(32)15-20(13-18-9-5-8-17-7-3-4-12-22(17)18)24(25(31)35-2)19-10-6-11-21(14-19)27(28,29)30/h3-12,14-15H,1,13H2,2H3,(H,33,34).
What are the key properties of 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid?
2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid has a molecular weight of 495.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 166171550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).