methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate

C22H18N2O4S2 — CID 1003283

IUPACmethyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C22H18N2O4S2/c1-27-16-7-5-14(6-8-16)17-11-19(20-4-3-9-29-20)24-22(18(17)12-23)30-13-15(25)10-21(26)28-2/h3-9,11H,10,13H2,1-2H3
InChIKeyJPZJUHQIJVGZLZ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.58
Rot. Bonds8

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

methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 1003283) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID1003283
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Namemethyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C22H18N2O4S2/c1-27-16-7-5-14(6-8-16)17-11-19(20-4-3-9-29-20)24-22(18(17)12-23)30-13-15(25)10-21(26)28-2/h3-9,11H,10,13H2,1-2H3
InChIKeyJPZJUHQIJVGZLZ-UHFFFAOYSA-N
XLogP4.58
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 1003283) is methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is JPZJUHQIJVGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-27-16-7-5-14(6-8-16)17-11-19(20-4-3-9-29-20)24-22(18(17)12-23)30-13-15(25)10-21(26)28-2/h3-9,11H,10,13H2,1-2H3.
What are the key properties of methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 438.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 1003283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).