3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

C23H20BrN3O2S — CID 123642974

IUPAC3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(CBr)c4)sc3n2)c1
InChIInChI=1S/C23H20BrN3O2S/c1-13-6-7-16(10-15(13)12-24)26-22(28)21-20(25)18-8-9-19(27-23(18)30-21)14-4-3-5-17(11-14)29-2/h3-11H,12,25H2,1-2H3,(H,26,28)
InChIKeyCMVYJKAFULZAFQ-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.01
Rot. Bonds5

About 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 123642974) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID123642974
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(CBr)c4)sc3n2)c1
InChIInChI=1S/C23H20BrN3O2S/c1-13-6-7-16(10-15(13)12-24)26-22(28)21-20(25)18-8-9-19(27-23(18)30-21)14-4-3-5-17(11-14)29-2/h3-11H,12,25H2,1-2H3,(H,26,28)
InChIKeyCMVYJKAFULZAFQ-UHFFFAOYSA-N
XLogP6.01
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-methoxy-2-methylphenyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1239621
3-amino-N-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 118940972
3-amino-N-[2-(4-fluorophenyl)ethyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1003840
3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1003890
3-amino-6-(3-methoxyphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxamide
CID 87047876
3-amino-N-(3-chloro-4-methoxyphenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23861199
1-[3-amino-6-(3-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 159486708
3-amino-6-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004083
3-amino-N-(4-bromo-2-methylphenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004038
3-amino-N-(2-iodophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23745753
3-amino-6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 2011209
3-amino-N-(3,5-dimethoxyphenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23916849

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 123642974) is 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)c(CBr)c4)sc3n2)c1.
What is the InChIKey of 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is CMVYJKAFULZAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-13-6-7-16(10-15(13)12-24)26-22(28)21-20(25)18-8-9-19(27-23(18)30-21)14-4-3-5-17(11-14)29-2/h3-11H,12,25H2,1-2H3,(H,26,28).
What are the key properties of 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(bromomethyl)-4-methylphenyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123642974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).