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

C19H13ClN2O2S2 — CID 1035693

IUPACmethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H13ClN2O2S2/c1-24-18(23)11-26-19-15(10-21)14(12-4-6-13(20)7-5-12)9-16(22-19)17-3-2-8-25-17/h2-9H,11H2,1H3
InChIKeyGAOZAEGXMCEYEF-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.27
Rot. Bonds5

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

methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (PubChem CID 1035693) has the molecular formula C19H13ClN2O2S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
PubChem CID1035693
Molecular FormulaC19H13ClN2O2S2
Molecular Weight400.91 g/mol
Exact Mass400.01
IUPAC Namemethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H13ClN2O2S2/c1-24-18(23)11-26-19-15(10-21)14(12-4-6-13(20)7-5-12)9-16(22-19)17-3-2-8-25-17/h2-9H,11H2,1H3
InChIKeyGAOZAEGXMCEYEF-UHFFFAOYSA-N
XLogP5.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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

propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
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-[(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-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 3820214
4-[4-(3-cyano-2-methoxy-6-thiophen-2-yl-4-pyridinyl)phenyl]-2-methoxy-6-thiophen-2-ylpyridine-3-carbonitrile
CID 14950544
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 2243219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (CID 1035693) is methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is GAOZAEGXMCEYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2S2/c1-24-18(23)11-26-19-15(10-21)14(12-4-6-13(20)7-5-12)9-16(22-19)17-3-2-8-25-17/h2-9H,11H2,1H3.
What are the key properties of methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 400.91 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1035693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).