4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C24H16N4O5S — CID 137303868

IUPAC4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)cc1
InChIInChI=1S/C24H16N4O5S/c1-12-2-5-14(6-3-12)28-20(24(30)33-27-28)21(29)22-19(25)15-7-8-16(26-23(15)34-22)13-4-9-17-18(10-13)32-11-31-17/h2-10H,11H2,1H3,(H2-,25,27,29,30)
InChIKeyPVCOHBRVFMSKLB-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.15
Rot. Bonds4

About 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137303868) has the molecular formula C24H16N4O5S and a molecular weight of 472.48 g/mol. Its IUPAC name is 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID137303868
Molecular FormulaC24H16N4O5S
Molecular Weight472.48 g/mol
Exact Mass472.08
IUPAC Name4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)cc1
InChIInChI=1S/C24H16N4O5S/c1-12-2-5-14(6-3-12)28-20(24(30)33-27-28)21(29)22-19(25)15-7-8-16(26-23(15)34-22)13-4-9-17-18(10-13)32-11-31-17/h2-10H,11H2,1H3,(H2-,25,27,29,30)
InChIKeyPVCOHBRVFMSKLB-UHFFFAOYSA-N
XLogP3.15
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate 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-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1003968
4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296465
4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303846
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296833
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 123673887
3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4903539
[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1005120
4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258955
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 137303868) is 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)cc1.
What is the InChIKey of 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is PVCOHBRVFMSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5S/c1-12-2-5-14(6-3-12)28-20(24(30)33-27-28)21(29)22-19(25)15-7-8-16(26-23(15)34-22)13-4-9-17-18(10-13)32-11-31-17/h2-10H,11H2,1H3,(H2-,25,27,29,30).
What are the key properties of 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 472.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137303868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).