2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid

C20H14FN3O3S2 — CID 9497209

IUPAC2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H14FN3O3S2/c21-13-5-3-12(4-6-13)14-8-16(17-2-1-7-28-17)24-20(15(14)9-22)29-11-18(25)23-10-19(26)27/h1-8H,10-11H2,(H,23,25)(H,26,27)
InChIKeyJARLZQQNQKOMSB-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.78
Rot. Bonds7

About 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid

2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (PubChem CID 9497209) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
PubChem CID9497209
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H14FN3O3S2/c21-13-5-3-12(4-6-13)14-8-16(17-2-1-7-28-17)24-20(15(14)9-22)29-11-18(25)23-10-19(26)27/h1-8H,10-11H2,(H,23,25)(H,26,27)
InChIKeyJARLZQQNQKOMSB-UHFFFAOYSA-N
XLogP3.78
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (CID 9497209) is 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The InChIKey is JARLZQQNQKOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c21-13-5-3-12(4-6-13)14-8-16(17-2-1-7-28-17)24-20(15(14)9-22)29-11-18(25)23-10-19(26)27/h1-8H,10-11H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 9497209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).