[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

C21H21F2NO3S2 — CID 67133568

IUPAC[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCCc2ccc(F)c(F)c2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H21F2NO3S2/c22-17-9-8-15(13-18(17)23)5-1-2-11-29-20-19(27-21(25)26)7-3-10-24(20)14-16-6-4-12-28-16/h3-4,6-9,12-13H,1-2,5,10-11,14H2,(H,25,26)
InChIKeyMJGJGLXRCNEZCZ-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.02
Rot. Bonds9

About [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133568) has the molecular formula C21H21F2NO3S2 and a molecular weight of 437.53 g/mol. Its IUPAC name is [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133568
Molecular FormulaC21H21F2NO3S2
Molecular Weight437.53 g/mol
Exact Mass437.09
IUPAC Name[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCCc2ccc(F)c(F)c2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H21F2NO3S2/c22-17-9-8-15(13-18(17)23)5-1-2-11-29-20-19(27-21(25)26)7-3-10-24(20)14-16-6-4-12-28-16/h3-4,6-9,12-13H,1-2,5,10-11,14H2,(H,25,26)
InChIKeyMJGJGLXRCNEZCZ-UHFFFAOYSA-N
XLogP6.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133466
[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133495
[1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133547
2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133566
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133656
[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133752
[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133754
[1-[(2-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133779
[1-[(4-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133813
[1-[(3-fluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133897
[6-[4-(4-fluorophenyl)butan-2-ylsulfanyl]-1-[(4-fluorophenyl)methyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133914
[1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133956

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67133568) is [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCCc2ccc(F)c(F)c2)N(Cc2cccs2)CC=C1.
What is the InChIKey of [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is MJGJGLXRCNEZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S2/c22-17-9-8-15(13-18(17)23)5-1-2-11-29-20-19(27-21(25)26)7-3-10-24(20)14-16-6-4-12-28-16/h3-4,6-9,12-13H,1-2,5,10-11,14H2,(H,25,26).
What are the key properties of [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 437.53 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).