methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C22H20N2O4S2 — CID 3726431

IUPACmethyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-13-19(22(26)28-3)20(18-5-4-10-29-18)16(11-23)21(24-13)30-12-17(25)14-6-8-15(27-2)9-7-14/h4-10,20,24H,12H2,1-3H3
InChIKeyWANSKVNUICFXBN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.24
Rot. Bonds7

About methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3726431) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3726431
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Namemethyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-13-19(22(26)28-3)20(18-5-4-10-29-18)16(11-23)21(24-13)30-12-17(25)14-6-8-15(27-2)9-7-14/h4-10,20,24H,12H2,1-3H3
InChIKeyWANSKVNUICFXBN-UHFFFAOYSA-N
XLogP4.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 3726431) is methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1.
What is the InChIKey of methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WANSKVNUICFXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-13-19(22(26)28-3)20(18-5-4-10-29-18)16(11-23)21(24-13)30-12-17(25)14-6-8-15(27-2)9-7-14/h4-10,20,24H,12H2,1-3H3.
What are the key properties of methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).