ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate

C23H21N3O4S — CID 15050329

IUPACethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4S/c1-3-30-23(27)22-20(14-31-18-10-5-4-6-11-18)25-15(2)19(13-24)21(22)16-8-7-9-17(12-16)26(28)29/h4-12,21,25H,3,14H2,1-2H3
InChIKeyNTRZCSRELXJLFQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.69
Rot. Bonds7

About ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050329) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15050329
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nameethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4S/c1-3-30-23(27)22-20(14-31-18-10-5-4-6-11-18)25-15(2)19(13-24)21(22)16-8-7-9-17(12-16)26(28)29/h4-12,21,25H,3,14H2,1-2H3
InChIKeyNTRZCSRELXJLFQ-UHFFFAOYSA-N
XLogP4.69
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate (CID 15050329) is ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CSc2ccccc2)NC(C)=C(C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NTRZCSRELXJLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-30-23(27)22-20(14-31-18-10-5-4-6-11-18)25-15(2)19(13-24)21(22)16-8-7-9-17(12-16)26(28)29/h4-12,21,25H,3,14H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).