N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C23H19N3O4S — CID 95060064

About N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 95060064) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 95060064
• Molecular Formula: C23H19N3O4S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.11
• IUPAC Name: N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cc([C@@H](Nc2ccccn2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C23H19N3O4S/c1-14-11-16(23(31-14)26-22(27)18-5-4-10-28-18)21(25-20-6-2-3-9-24-20)15-7-8-17-19(12-15)30-13-29-17/h2-12,21H,13H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: BFIWKTFSLKCDCJ-NRFANRHFSA-N
• XLogP: 5.23
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 95060064) is N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc([C@@H](Nc2ccccn2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is BFIWKTFSLKCDCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-11-16(23(31-14)26-22(27)18-5-4-10-28-18)21(25-20-6-2-3-9-24-20)15-7-8-17-19(12-15)30-13-29-17/h2-12,21H,13H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1.

What are the key properties of N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 95060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).