3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

C28H29ClN6O2S — CID 75308652

About 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 75308652) has the molecular formula C28H29ClN6O2S and a molecular weight of 549.10 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 75308652
• Molecular Formula: C28H29ClN6O2S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: CC(Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C28H29ClN6O2S/c1-18(21-7-4-5-8-22(21)29)37-25-14-26(38-27(25)28(30)36)35-17-31-23-13-19(9-10-24(23)35)20-15-32-34(16-20)12-6-11-33(2)3/h4-5,7-10,13-18H,6,11-12H2,1-3H3,(H2,30,36)
• InChIKey: WAMWLVAINQIUBS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 75308652) is 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is CC(Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is WAMWLVAINQIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S/c1-18(21-7-4-5-8-22(21)29)37-25-14-26(38-27(25)28(30)36)35-17-31-23-13-19(9-10-24(23)35)20-15-32-34(16-20)12-6-11-33(2)3/h4-5,7-10,13-18H,6,11-12H2,1-3H3,(H2,30,36).

What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 549.10 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 75308652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).