3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one

C15H11BrN2O2S — CID 4579452

IUPAC3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1cc(=O)[nH]c2sc(C(=O)c3cccc(Br)c3)c(N)c12
InChIInChI=1S/C15H11BrN2O2S/c1-7-5-10(19)18-15-11(7)12(17)14(21-15)13(20)8-3-2-4-9(16)6-8/h2-6H,17H2,1H3,(H,18,19)
InChIKeyNAILQTZRYYLDMT-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.47
Rot. Bonds2

About 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one

3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 4579452) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID4579452
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1cc(=O)[nH]c2sc(C(=O)c3cccc(Br)c3)c(N)c12
InChIInChI=1S/C15H11BrN2O2S/c1-7-5-10(19)18-15-11(7)12(17)14(21-15)13(20)8-3-2-4-9(16)6-8/h2-6H,17H2,1H3,(H,18,19)
InChIKeyNAILQTZRYYLDMT-UHFFFAOYSA-N
XLogP3.47
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one (CID 4579452) is 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one is Cc1cc(=O)[nH]c2sc(C(=O)c3cccc(Br)c3)c(N)c12.
What is the InChIKey of 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is NAILQTZRYYLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-7-5-10(19)18-15-11(7)12(17)14(21-15)13(20)8-3-2-4-9(16)6-8/h2-6H,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one?
3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 363.24 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromobenzoyl)-4-methyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 4579452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).