[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C19H17ClN2O5 — CID 55418601

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3cccnc3Cl)c(C)c2c1
InChIInChI=1S/C19H17ClN2O5/c1-10-13-9-12(25-3)6-7-15(13)27-16(10)19(24)26-11(2)18(23)22-14-5-4-8-21-17(14)20/h4-9,11H,1-3H3,(H,22,23)
InChIKeyKIELORMQDNWAPD-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.98
Rot. Bonds5

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55418601) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55418601
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3cccnc3Cl)c(C)c2c1
InChIInChI=1S/C19H17ClN2O5/c1-10-13-9-12(25-3)6-7-15(13)27-16(10)19(24)26-11(2)18(23)22-14-5-4-8-21-17(14)20/h4-9,11H,1-3H3,(H,22,23)
InChIKeyKIELORMQDNWAPD-UHFFFAOYSA-N
XLogP3.98
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736680
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639358
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988040
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3465132
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 55418601) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OC(C)C(=O)Nc3cccnc3Cl)c(C)c2c1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KIELORMQDNWAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-10-13-9-12(25-3)6-7-15(13)27-16(10)19(24)26-11(2)18(23)22-14-5-4-8-21-17(14)20/h4-9,11H,1-3H3,(H,22,23).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).