3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C23H19N3O3S — CID 1003968

IUPAC3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c1
InChIInChI=1S/C23H19N3O3S/c1-12-3-4-13(2)17(9-12)25-22(27)21-20(24)15-6-7-16(26-23(15)30-21)14-5-8-18-19(10-14)29-11-28-18/h3-10H,11,24H2,1-2H3,(H,25,27)
InChIKeyPZRUXONHCQZITO-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.14
Rot. Bonds3

About 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1003968) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1003968
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c1
InChIInChI=1S/C23H19N3O3S/c1-12-3-4-13(2)17(9-12)25-22(27)21-20(24)15-6-7-16(26-23(15)30-21)14-5-8-18-19(10-14)29-11-28-18/h3-10H,11,24H2,1-2H3,(H,25,27)
InChIKeyPZRUXONHCQZITO-UHFFFAOYSA-N
XLogP5.14
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4903539
3-amino-6-(1,3-benzodioxol-5-yl)-N-(5-fluoro-2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 123673887
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
3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 53270913
3-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 44616017
3-amino-N-(4-bromo-2-methylphenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004038
5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 15993809
3-amino-N-(4-methoxy-2-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1239621
3-amino-N-(2-iodophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23745753
[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1005120
3-amino-N,6-bis(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1002396
3-amino-N-(2-chlorophenyl)-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23913772

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1003968) is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)ccc3c2N)c1.
What is the InChIKey of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PZRUXONHCQZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-12-3-4-13(2)17(9-12)25-22(27)21-20(24)15-6-7-16(26-23(15)30-21)14-5-8-18-19(10-14)29-11-28-18/h3-10H,11,24H2,1-2H3,(H,25,27).
What are the key properties of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1003968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).