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

C20H14ClN3O3S2 — CID 9497211

IUPAC2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H14ClN3O3S2/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)
InChIKeyXZWBEFJFPTVWRC-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.30
Rot. Bonds7

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

2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (PubChem CID 9497211) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
PubChem CID9497211
Molecular FormulaC20H14ClN3O3S2
Molecular Weight443.94 g/mol
Exact Mass443.02
IUPAC Name2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C20H14ClN3O3S2/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)
InChIKeyXZWBEFJFPTVWRC-UHFFFAOYSA-N
XLogP4.30
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[3-Cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1886771
N-(4-CL-PH)-2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)acetamide
CID 1115824
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)thio]-N-propan-2-ylacetamide
CID 1002423
2-[[2-[6-Benzyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1006284
N-(3-chlorophenyl)-2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 3594053
N-[2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]ethyl]acetamide
CID 6620935
N-benzyl-2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 1241034
2-[4-(4-Chlorophenyl)-3-cyano-6-thiophen-2-ylpyridin-2-yl]sulfanylacetic acid
CID 2003392
2-[[2-(3-Cyano-4,6-diphenylpyridin-2-yl)sulfanylacetyl]amino]acetic acid
CID 1973452
2-{2-[3-Cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetylamino}acetic ac id
CID 1930580
[({[3-Cyano-4-phenyl-6-(2-thienyl)-2-pyridinyl]sulfanyl}acetyl)amino]acetic acid
CID 9497207
[({[3-Cyano-4-(4-fluorophenyl)-6-(2-thienyl)-2-pyridinyl]sulfanyl}acetyl)amino]acetic acid
CID 9497209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (CID 9497211) is 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The InChIKey is XZWBEFJFPTVWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/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-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid has a molecular weight of 443.94 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 9497211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).