ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C26H30N2O3S2 — CID 171987346

IUPACethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(CSC(=O)C23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccs1
InChIInChI=1S/C26H30N2O3S2/c1-3-31-24(29)22-15(2)28-20(19(13-27)23(22)21-5-4-6-32-21)14-33-25(30)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,23,28H,3,7-12,14H2,1-2H3
InChIKeyWJQGCXUUIMOYNF-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.53
Rot. Bonds6

About ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 171987346) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID171987346
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Nameethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(CSC(=O)C23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccs1
InChIInChI=1S/C26H30N2O3S2/c1-3-31-24(29)22-15(2)28-20(19(13-27)23(22)21-5-4-6-32-21)14-33-25(30)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,23,28H,3,7-12,14H2,1-2H3
InChIKeyWJQGCXUUIMOYNF-UHFFFAOYSA-N
XLogP5.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 171987346) is ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(CSC(=O)C23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccs1.
What is the InChIKey of ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WJQGCXUUIMOYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-3-31-24(29)22-15(2)28-20(19(13-27)23(22)21-5-4-6-32-21)14-33-25(30)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,23,28H,3,7-12,14H2,1-2H3.
What are the key properties of ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 171987346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).