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

C18H11ClN2O2S2 — CID 2003392

IUPAC2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O
InChIInChI=1S/C18H11ClN2O2S2/c19-12-5-3-11(4-6-12)13-8-15(16-2-1-7-24-16)21-18(14(13)9-20)25-10-17(22)23/h1-8H,10H2,(H,22,23)
InChIKeyUQCLCESEXBRIHE-UHFFFAOYSA-N
MW386.89 g/mol
LogP5.18
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 2003392) has the molecular formula C18H11ClN2O2S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID2003392
Molecular FormulaC18H11ClN2O2S2
Molecular Weight386.89 g/mol
Exact Mass386.00
IUPAC Name2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O
InChIInChI=1S/C18H11ClN2O2S2/c19-12-5-3-11(4-6-12)13-8-15(16-2-1-7-24-16)21-18(14(13)9-20)25-10-17(22)23/h1-8H,10H2,(H,22,23)
InChIKeyUQCLCESEXBRIHE-UHFFFAOYSA-N
XLogP5.18
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid (CID 2003392) is 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is UQCLCESEXBRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2S2/c19-12-5-3-11(4-6-12)13-8-15(16-2-1-7-24-16)21-18(14(13)9-20)25-10-17(22)23/h1-8H,10H2,(H,22,23).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 386.89 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 2003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).