5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide

C28H27N5O2S — CID 123499791

About 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide

5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 123499791) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 123499791
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide
• SMILES: CCC1C=CC=C(CNC(=O)c2ccc(-c3cnc(N)c(-c4nc5ccc(OC)cc5[nH]4)c3)s2)C=C1
• InChI: InChI=1S/C28H27N5O2S/c1-3-17-5-4-6-18(8-7-17)15-31-28(34)25-12-11-24(36-25)19-13-21(26(29)30-16-19)27-32-22-10-9-20(35-2)14-23(22)33-27/h4-14,16-17H,3,15H2,1-2H3,(H2,29,30)(H,31,34)(H,32,33)
• InChIKey: NUTWOYDLDSWCBG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide (CID 123499791) is 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide is CCC1C=CC=C(CNC(=O)c2ccc(-c3cnc(N)c(-c4nc5ccc(OC)cc5[nH]4)c3)s2)C=C1.

What is the InChIKey of 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide?

The InChIKey is NUTWOYDLDSWCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-3-17-5-4-6-18(8-7-17)15-31-28(34)25-12-11-24(36-25)19-13-21(26(29)30-16-19)27-32-22-10-9-20(35-2)14-23(22)33-27/h4-14,16-17H,3,15H2,1-2H3,(H2,29,30)(H,31,34)(H,32,33).

What are the key properties of 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide?

5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-5-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]-N-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123499791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).