methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate

C25H23N3O4S — CID 47091759

IUPACmethyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)c3sc4nc(C)c(C(C)=O)cc4c3N)c2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-12-10-19(14(3)28(12)17-8-6-16(7-9-17)25(31)32-5)22(30)23-21(26)20-11-18(15(4)29)13(2)27-24(20)33-23/h6-11H,26H2,1-5H3
InChIKeyZPEQNIDWJDYZHA-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 47091759) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID47091759
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namemethyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)c3sc4nc(C)c(C(C)=O)cc4c3N)c2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-12-10-19(14(3)28(12)17-8-6-16(7-9-17)25(31)32-5)22(30)23-21(26)20-11-18(15(4)29)13(2)27-24(20)33-23/h6-11H,26H2,1-5H3
InChIKeyZPEQNIDWJDYZHA-UHFFFAOYSA-N
XLogP4.81
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-bromo-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 131254450
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
5-acetyl-N-(1-adamantyl)-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 58063715
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2435923
3-amino-5-benzoyl-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155812590
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate (CID 47091759) is methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)c3sc4nc(C)c(C(C)=O)cc4c3N)c2C)cc1.
What is the InChIKey of methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ZPEQNIDWJDYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-12-10-19(14(3)28(12)17-8-6-16(7-9-17)25(31)32-5)22(30)23-21(26)20-11-18(15(4)29)13(2)27-24(20)33-23/h6-11H,26H2,1-5H3.
What are the key properties of methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 47091759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).