propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate

C21H17ClN2O2S2 — CID 5120735

IUPACpropan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C21H17ClN2O2S2/c1-13(2)26-20(25)12-28-21-17(11-23)16(14-5-7-15(22)8-6-14)10-18(24-21)19-4-3-9-27-19/h3-10,13H,12H2,1-2H3
InChIKeySAEKQWNOHWTLFS-UHFFFAOYSA-N
MW428.97 g/mol
LogP6.05
Rot. Bonds6

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

propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (PubChem CID 5120735) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
PubChem CID5120735
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC Namepropan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C21H17ClN2O2S2/c1-13(2)26-20(25)12-28-21-17(11-23)16(14-5-7-15(22)8-6-14)10-18(24-21)19-4-3-9-27-19/h3-10,13H,12H2,1-2H3
InChIKeySAEKQWNOHWTLFS-UHFFFAOYSA-N
XLogP6.05
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
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
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
CID 3960465
4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 3820214
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
CID 6959043
2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (CID 5120735) is propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is CC(C)OC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is SAEKQWNOHWTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-13(2)26-20(25)12-28-21-17(11-23)16(14-5-7-15(22)8-6-14)10-18(24-21)19-4-3-9-27-19/h3-10,13H,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 428.97 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 5120735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).