[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C15H11F2N3O3S2 — CID 18091045

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)Nc1sccc1C#N
InChIInChI=1S/C15H11F2N3O3S2/c1-8(11(21)20-12-9(7-18)4-6-24-12)23-14(22)10-3-2-5-19-13(10)25-15(16)17/h2-6,8,15H,1H3,(H,20,21)
InChIKeyPQUVKPBWAVXVLC-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.51
Rot. Bonds6

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 18091045) has the molecular formula C15H11F2N3O3S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID18091045
Molecular FormulaC15H11F2N3O3S2
Molecular Weight383.40 g/mol
Exact Mass383.02
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)Nc1sccc1C#N
InChIInChI=1S/C15H11F2N3O3S2/c1-8(11(21)20-12-9(7-18)4-6-24-12)23-14(22)10-3-2-5-19-13(10)25-15(16)17/h2-6,8,15H,1H3,(H,20,21)
InChIKeyPQUVKPBWAVXVLC-UHFFFAOYSA-N
XLogP3.51
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 18091045) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(OC(=O)c1cccnc1SC(F)F)C(=O)Nc1sccc1C#N.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is PQUVKPBWAVXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3S2/c1-8(11(21)20-12-9(7-18)4-6-24-12)23-14(22)10-3-2-5-19-13(10)25-15(16)17/h2-6,8,15H,1H3,(H,20,21).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 18091045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).