N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C22H18BrN3O2S — CID 53045220

About N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 53045220) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 53045220
• Molecular Formula: C22H18BrN3O2S
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.03
• IUPAC Name: N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cc(C(Nc2ccccn2)c2cccc(Br)c2)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C22H18BrN3O2S/c1-14-12-17(22(29-14)26-21(27)18-8-5-11-28-18)20(15-6-4-7-16(23)13-15)25-19-9-2-3-10-24-19/h2-13,20H,1H3,(H,24,25)(H,26,27)
• InChIKey: SATLNGXREYTXQX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 53045220) is N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C(Nc2ccccn2)c2cccc(Br)c2)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is SATLNGXREYTXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-12-17(22(29-14)26-21(27)18-8-5-11-28-18)20(15-6-4-7-16(23)13-15)25-19-9-2-3-10-24-19/h2-13,20H,1H3,(H,24,25)(H,26,27).

What are the key properties of N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 468.38 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-bromophenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 53045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).