[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H14ClFN2O3S — CID 8958557

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)sc2cccc(F)c12
InChIInChI=1S/C18H14ClFN2O3S/c1-9-14-11(20)5-3-7-13(14)26-15(9)18(24)25-10(2)17(23)22-12-6-4-8-21-16(12)19/h3-8,10H,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyGTBOMEMKYTWSGS-SNVBAGLBSA-N
MW392.84 g/mol
LogP4.58
Rot. Bonds4

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8958557) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8958557
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)sc2cccc(F)c12
InChIInChI=1S/C18H14ClFN2O3S/c1-9-14-11(20)5-3-7-13(14)26-15(9)18(24)25-10(2)17(23)22-12-6-4-8-21-16(12)19/h3-8,10H,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyGTBOMEMKYTWSGS-SNVBAGLBSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958523
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958567
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945064
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960052
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 55420320
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553622
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001996

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8958557) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)sc2cccc(F)c12.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is GTBOMEMKYTWSGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c1-9-14-11(20)5-3-7-13(14)26-15(9)18(24)25-10(2)17(23)22-12-6-4-8-21-16(12)19/h3-8,10H,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8958557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).