ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate

C21H17FN2O2S2 — CID 3960465

IUPACethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C21H17FN2O2S2/c1-3-26-21(25)13(2)28-20-17(12-23)16(14-6-8-15(22)9-7-14)11-18(24-20)19-5-4-10-27-19/h4-11,13H,3H2,1-2H3
InChIKeyQVKWNDMUORYXQX-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.53
Rot. Bonds6

About ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate

ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate (PubChem CID 3960465) has the molecular formula C21H17FN2O2S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
PubChem CID3960465
Molecular FormulaC21H17FN2O2S2
Molecular Weight412.51 g/mol
Exact Mass412.07
IUPAC Nameethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C21H17FN2O2S2/c1-3-26-21(25)13(2)28-20-17(12-23)16(14-6-8-15(22)9-7-14)11-18(24-20)19-5-4-10-27-19/h4-11,13H,3H2,1-2H3
InChIKeyQVKWNDMUORYXQX-UHFFFAOYSA-N
XLogP5.53
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
2-ethoxy-4-(4-fluorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 10969383
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-[[3-cyano-4-(4-methylphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-hydroxy-2-phenylacetamide
CID 123877346
ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
CID 143568553
ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 1041786
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 23249049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate (CID 3960465) is ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is QVKWNDMUORYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S2/c1-3-26-21(25)13(2)28-20-17(12-23)16(14-6-8-15(22)9-7-14)11-18(24-20)19-5-4-10-27-19/h4-11,13H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate?
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 412.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 3960465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).