(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate

C23H25N5O5S — CID 170101480

IUPAC(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate
SMILES[H]/N=C(\OCC1(S(=O)(=O)CC)CC1)c1c(/C=N/[H])cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n1C
InChIInChI=1S/C23H25N5O5S/c1-3-34(31,32)23(8-9-23)14-33-20(26)19-17(12-25)10-18(22(30)28(19)2)21(29)27-13-16-6-4-15(11-24)5-7-16/h4-7,10,12,25-26H,3,8-9,13-14H2,1-2H3,(H,27,29)/b25-12+,26-20-
InChIKeyJYRUKXPHEKGQMT-SGXUSYFGSA-N
MW483.55 g/mol
LogP1.49
Rot. Bonds9

About (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate

(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate (PubChem CID 170101480) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate.

Molecular Properties

Compound Name(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate
PubChem CID170101480
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate
SMILES[H]/N=C(\OCC1(S(=O)(=O)CC)CC1)c1c(/C=N/[H])cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n1C
InChIInChI=1S/C23H25N5O5S/c1-3-34(31,32)23(8-9-23)14-33-20(26)19-17(12-25)10-18(22(30)28(19)2)21(29)27-13-16-6-4-15(11-24)5-7-16/h4-7,10,12,25-26H,3,8-9,13-14H2,1-2H3,(H,27,29)/b25-12+,26-20-
InChIKeyJYRUKXPHEKGQMT-SGXUSYFGSA-N
XLogP1.49
TPSA165.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate?
The IUPAC name of (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate (CID 170101480) is (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate.
What is the SMILES notation for (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate?
The canonical SMILES for (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate is [H]/N=C(\OCC1(S(=O)(=O)CC)CC1)c1c(/C=N/[H])cc(C(=O)NCc2ccc(C#N)cc2)c(=O)n1C.
What is the InChIKey of (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate?
The InChIKey is JYRUKXPHEKGQMT-SGXUSYFGSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-3-34(31,32)23(8-9-23)14-33-20(26)19-17(12-25)10-18(22(30)28(19)2)21(29)27-13-16-6-4-15(11-24)5-7-16/h4-7,10,12,25-26H,3,8-9,13-14H2,1-2H3,(H,27,29)/b25-12+,26-20-.
What are the key properties of (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate?
(1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate has a molecular weight of 483.55 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonylcyclopropyl)methyl 5-[(4-cyanophenyl)methylcarbamoyl]-3-methanimidoyl-1-methyl-6-oxopyridine-2-carboximidate is sourced from PubChem (CID 170101480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).