ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate

C25H29N5O6S2 — CID 25000517

IUPACethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCCNC(C)=O
InChIInChI=1S/C25H29N5O6S2/c1-3-36-25(33)21-11-19(12-26)23(28-22(21)15-37-10-9-27-17(2)31)30-13-20(14-30)24(32)29-38(34,35)16-18-7-5-4-6-8-18/h4-8,11,20H,3,9-10,13-16H2,1-2H3,(H,27,31)(H,29,32)
InChIKeyGCWHFFPWYNCWRR-UHFFFAOYSA-N
MW559.67 g/mol
LogP1.58
Rot. Bonds12

About ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate

ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate (PubChem CID 25000517) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
PubChem CID25000517
Molecular FormulaC25H29N5O6S2
Molecular Weight559.67 g/mol
Exact Mass559.16
IUPAC Nameethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCCNC(C)=O
InChIInChI=1S/C25H29N5O6S2/c1-3-36-25(33)21-11-19(12-26)23(28-22(21)15-37-10-9-27-17(2)31)30-13-20(14-30)24(32)29-38(34,35)16-18-7-5-4-6-8-18/h4-8,11,20H,3,9-10,13-16H2,1-2H3,(H,27,31)(H,29,32)
InChIKeyGCWHFFPWYNCWRR-UHFFFAOYSA-N
XLogP1.58
TPSA158.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate (CID 25000517) is ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCCNC(C)=O.
What is the InChIKey of ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate?
The InChIKey is GCWHFFPWYNCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-3-36-25(33)21-11-19(12-26)23(28-22(21)15-37-10-9-27-17(2)31)30-13-20(14-30)24(32)29-38(34,35)16-18-7-5-4-6-8-18/h4-8,11,20H,3,9-10,13-16H2,1-2H3,(H,27,31)(H,29,32).
What are the key properties of ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate?
ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate is sourced from PubChem (CID 25000517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).