5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

C30H31N3O5S — CID 163740646

About 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 163740646) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
• PubChem CID: 163740646
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)OCn3c-4nc4c(O)cccc43)sc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C30H31N3O5S/c1-16(2)33(29(35)18-9-7-17(3)8-10-18)22-14-25(39-27(22)30(36)37)19-11-12-20-24(13-19)38-15-32-21-5-4-6-23(34)26(21)31-28(20)32/h4-6,11-14,16-18,34H,7-10,15H2,1-3H3,(H,36,37)
• InChIKey: LHKVRSQCKQEUDS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 163740646) is 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)OCn3c-4nc4c(O)cccc43)sc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

The InChIKey is LHKVRSQCKQEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-16(2)33(29(35)18-9-7-17(3)8-10-18)22-14-25(39-27(22)30(36)37)19-11-12-20-24(13-19)38-15-32-21-5-4-6-23(34)26(21)31-28(20)32/h4-6,11-14,16-18,34H,7-10,15H2,1-3H3,(H,36,37).

What are the key properties of 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?

5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 545.66 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 163740646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).