6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid

C29H26ClN5O5S2 — CID 87914730

About 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid (PubChem CID 87914730) has the molecular formula C29H26ClN5O5S2 and a molecular weight of 624.14 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid
• PubChem CID: 87914730
• Molecular Formula: C29H26ClN5O5S2
• Molecular Weight: 624.14 g/mol
• Exact Mass: 623.11
• IUPAC Name: 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid
• SMILES: COc1ccc(-n2c(N(C)C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C28H22ClN5O2S.CH4O3S/c1-32(2)28-31-22-14-20(10-13-24(22)34(28)19-8-11-21(36-3)12-9-19)33-16-30-23-15-25(37-26(23)27(33)35)17-4-6-18(29)7-5-17;1-5(2,3)4/h4-16H,1-3H3;1H3,(H,2,3,4)
• InChIKey: ZVEBTRFUBXVOME-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid?

The IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid (CID 87914730) is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid?

The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid is COc1ccc(-n2c(N(C)C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1.CS(=O)(=O)O.

What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid?

The InChIKey is ZVEBTRFUBXVOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2S.CH4O3S/c1-32(2)28-31-22-14-20(10-13-24(22)34(28)19-8-11-21(36-3)12-9-19)33-16-30-23-15-25(37-26(23)27(33)35)17-4-6-18(29)7-5-17;1-5(2,3)4/h4-16H,1-3H3;1H3,(H,2,3,4).

What are the key properties of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid?

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid has a molecular weight of 624.14 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(4-methoxyphenyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;methanesulfonic acid is sourced from PubChem (CID 87914730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).