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

C20H15Cl2N3O5 — CID 2375886

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C20H15Cl2N3O5/c1-11-4-5-12(7-15(11)24-19(27)16-3-2-6-29-16)20(28)30-10-17(26)25-18-14(22)8-13(21)9-23-18/h2-9H,10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyLUWHPJJZUGSZCP-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.34
Rot. Bonds6

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

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 2375886) has the molecular formula C20H15Cl2N3O5 and a molecular weight of 448.26 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID2375886
Molecular FormulaC20H15Cl2N3O5
Molecular Weight448.26 g/mol
Exact Mass447.04
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C20H15Cl2N3O5/c1-11-4-5-12(7-15(11)24-19(27)16-3-2-6-29-16)20(28)30-10-17(26)25-18-14(22)8-13(21)9-23-18/h2-9H,10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyLUWHPJJZUGSZCP-UHFFFAOYSA-N
XLogP4.34
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 2375886) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is LUWHPJJZUGSZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O5/c1-11-4-5-12(7-15(11)24-19(27)16-3-2-6-29-16)20(28)30-10-17(26)25-18-14(22)8-13(21)9-23-18/h2-9H,10H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 448.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 2375886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).