[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate

C20H15Cl2N3O4S — CID 40985004

IUPAC[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2N3O4S/c1-11(18(26)25-17-15(22)9-13(21)10-23-17)29-20(28)12-4-2-5-14(8-12)24-19(27)16-6-3-7-30-16/h2-11H,1H3,(H,24,27)(H,23,25,26)/t11-/m1/s1
InChIKeyFAYNHTZRXKWHMG-LLVKDONJSA-N
MW464.33 g/mol
LogP4.89
Rot. Bonds6

About [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 40985004) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID40985004
Molecular FormulaC20H15Cl2N3O4S
Molecular Weight464.33 g/mol
Exact Mass463.02
IUPAC Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2N3O4S/c1-11(18(26)25-17-15(22)9-13(21)10-23-17)29-20(28)12-4-2-5-14(8-12)24-19(27)16-6-3-7-30-16/h2-11H,1H3,(H,24,27)(H,23,25,26)/t11-/m1/s1
InChIKeyFAYNHTZRXKWHMG-LLVKDONJSA-N
XLogP4.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 97065428
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71914786
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 55380108
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888808
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2648538

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate (CID 40985004) is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate is C[C@@H](OC(=O)c1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is FAYNHTZRXKWHMG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c1-11(18(26)25-17-15(22)9-13(21)10-23-17)29-20(28)12-4-2-5-14(8-12)24-19(27)16-6-3-7-30-16/h2-11H,1H3,(H,24,27)(H,23,25,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate?
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 464.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 40985004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).