2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid

C15H16FNO3S — CID 6736503

IUPAC2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H16FNO3S/c16-13-3-1-11(2-4-13)12-5-7-17(8-6-12)14(18)9-21-10-15(19)20/h1-5H,6-10H2,(H,19,20)
InChIKeyYDMWBOFVQCAQRM-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 6736503) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID6736503
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H16FNO3S/c16-13-3-1-11(2-4-13)12-5-7-17(8-6-12)14(18)9-21-10-15(19)20/h1-5H,6-10H2,(H,19,20)
InChIKeyYDMWBOFVQCAQRM-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 6736503) is 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YDMWBOFVQCAQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c16-13-3-1-11(2-4-13)12-5-7-17(8-6-12)14(18)9-21-10-15(19)20/h1-5H,6-10H2,(H,19,20).
What are the key properties of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 309.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 6736503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).