methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

C25H20ClN3O4S — CID 5301777

IUPACmethyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O4S/c1-13-12-14(2)27-24-19(13)20(29-22(30)15-8-4-6-10-17(15)26)21(34-24)23(31)28-18-11-7-5-9-16(18)25(32)33-3/h4-12H,1-3H3,(H,28,31)(H,29,30)
InChIKeyRXDYJLBJZAATBY-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.86
Rot. Bonds5

About methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (PubChem CID 5301777) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
PubChem CID5301777
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O4S/c1-13-12-14(2)27-24-19(13)20(29-22(30)15-8-4-6-10-17(15)26)21(34-24)23(31)28-18-11-7-5-9-16(18)25(32)33-3/h4-12H,1-3H3,(H,28,31)(H,29,30)
InChIKeyRXDYJLBJZAATBY-UHFFFAOYSA-N
XLogP5.86
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (CID 5301777) is methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is RXDYJLBJZAATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-13-12-14(2)27-24-19(13)20(29-22(30)15-8-4-6-10-17(15)26)21(34-24)23(31)28-18-11-7-5-9-16(18)25(32)33-3/h4-12H,1-3H3,(H,28,31)(H,29,30).
What are the key properties of methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 493.97 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-chlorobenzoyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 5301777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).