N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

C15H15N3O3S — CID 88582374

IUPACN-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESC#C[C@H](CN1Cc2ccc(SC)cc2C1=O)NC(=O)NC=O
InChIInChI=1S/C15H15N3O3S/c1-3-11(17-15(21)16-9-19)8-18-7-10-4-5-12(22-2)6-13(10)14(18)20/h1,4-6,9,11H,7-8H2,2H3,(H2,16,17,19,21)/t11-/m1/s1
InChIKeyAXXVHFXJIMRVIG-LLVKDONJSA-N
MW317.37 g/mol
LogP0.82
Rot. Bonds5

About N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 88582374) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID88582374
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESC#C[C@H](CN1Cc2ccc(SC)cc2C1=O)NC(=O)NC=O
InChIInChI=1S/C15H15N3O3S/c1-3-11(17-15(21)16-9-19)8-18-7-10-4-5-12(22-2)6-13(10)14(18)20/h1,4-6,9,11H,7-8H2,2H3,(H2,16,17,19,21)/t11-/m1/s1
InChIKeyAXXVHFXJIMRVIG-LLVKDONJSA-N
XLogP0.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (CID 88582374) is N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is C#C[C@H](CN1Cc2ccc(SC)cc2C1=O)NC(=O)NC=O.
What is the InChIKey of N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is AXXVHFXJIMRVIG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-11(17-15(21)16-9-19)8-18-7-10-4-5-12(22-2)6-13(10)14(18)20/h1,4-6,9,11H,7-8H2,2H3,(H2,16,17,19,21)/t11-/m1/s1.
What are the key properties of N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 317.37 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88582374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).