4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

C25H21N4O5S+ — CID 53296726

IUPAC4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)c4c(=O)o[nH][n+]4C)c(N)c23)c1
InChIInChI=1S/C25H20N4O5S/c1-29-21(25(31)34-28-29)22(30)23-20(26)19-16(15-11-14(32-2)9-10-18(15)33-3)12-17(27-24(19)35-23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2-,26,28,30,31)/p+1
InChIKeyFMLBKKWKHILBOP-UHFFFAOYSA-O
MW489.53 g/mol
LogP3.57
Rot. Bonds6

About 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53296726) has the molecular formula C25H21N4O5S+ and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53296726
Molecular FormulaC25H21N4O5S+
Molecular Weight489.53 g/mol
Exact Mass489.12
IUPAC Name4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)c4c(=O)o[nH][n+]4C)c(N)c23)c1
InChIInChI=1S/C25H20N4O5S/c1-29-21(25(31)34-28-29)22(30)23-20(26)19-16(15-11-14(32-2)9-10-18(15)33-3)12-17(27-24(19)35-23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2-,26,28,30,31)/p+1
InChIKeyFMLBKKWKHILBOP-UHFFFAOYSA-O
XLogP3.57
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53296844
4-[3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53296802
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 23943389
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 23744115
3-amino-4-(2,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23743001
3-amino-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3165794
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 23744119
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005350
[3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone
CID 137258966
4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53297287
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53296726) is 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)c4c(=O)o[nH][n+]4C)c(N)c23)c1.
What is the InChIKey of 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is FMLBKKWKHILBOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N4O5S/c1-29-21(25(31)34-28-29)22(30)23-20(26)19-16(15-11-14(32-2)9-10-18(15)33-3)12-17(27-24(19)35-23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2-,26,28,30,31)/p+1.
What are the key properties of 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 489.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).