3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C18H16BrN3O2S — CID 1284247

IUPAC3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-8-12(7-13(23)10-3-5-11(19)6-4-10)9(2)22-18-14(8)15(20)16(25-18)17(21)24/h3-6H,7,20H2,1-2H3,(H2,21,24)
InChIKeyRVQFIWJRIJFKQV-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.78
Rot. Bonds4

About 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1284247) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID1284247
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-8-12(7-13(23)10-3-5-11(19)6-4-10)9(2)22-18-14(8)15(20)16(25-18)17(21)24/h3-6H,7,20H2,1-2H3,(H2,21,24)
InChIKeyRVQFIWJRIJFKQV-UHFFFAOYSA-N
XLogP3.78
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 1284247) is 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RVQFIWJRIJFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-8-12(7-13(23)10-3-5-11(19)6-4-10)9(2)22-18-14(8)15(20)16(25-18)17(21)24/h3-6H,7,20H2,1-2H3,(H2,21,24).
What are the key properties of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1284247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).