[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

C18H19Cl2N3O5S — CID 4841521

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIInChI=1S/C18H19Cl2N3O5S/c1-10-11(19)8-21-16(15(10)20)23-14(24)9-28-18(26)12(5-7-29-2)22-17(25)13-4-3-6-27-13/h3-4,6,8,12H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyKJQKTIRRGCJJJQ-UHFFFAOYSA-N
MW460.34 g/mol
LogP3.32
Rot. Bonds9

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 4841521) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID4841521
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIInChI=1S/C18H19Cl2N3O5S/c1-10-11(19)8-21-16(15(10)20)23-14(24)9-28-18(26)12(5-7-29-2)22-17(25)13-4-3-6-27-13/h3-4,6,8,12H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyKJQKTIRRGCJJJQ-UHFFFAOYSA-N
XLogP3.32
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (CID 4841521) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is KJQKTIRRGCJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c1-10-11(19)8-21-16(15(10)20)23-14(24)9-28-18(26)12(5-7-29-2)22-17(25)13-4-3-6-27-13/h3-4,6,8,12H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 460.34 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 4841521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).