3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide

C30H31ClN6O4S — CID 24830831

About 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24830831) has the molecular formula C30H31ClN6O4S and a molecular weight of 607.14 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 24830831
• Molecular Formula: C30H31ClN6O4S
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.18
• IUPAC Name: 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1cccc(OCCN2CCOCC2)c1Cl
• InChI: InChI=1S/C30H31ClN6O4S/c1-19(22-4-3-5-25(28(22)31)40-13-10-36-8-11-39-12-9-36)41-26-15-27(42-29(26)30(32)38)37-18-33-23-14-20(6-7-24(23)37)21-16-34-35(2)17-21/h3-7,14-19H,8-13H2,1-2H3,(H2,32,38)/t19-/m1/s1
• InChIKey: PSYQASVEWGFTPA-LJQANCHMSA-N
• XLogP: 5.09
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 24830831) is 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1cccc(OCCN2CCOCC2)c1Cl.

What is the InChIKey of 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is PSYQASVEWGFTPA-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31ClN6O4S/c1-19(22-4-3-5-25(28(22)31)40-13-10-36-8-11-39-12-9-36)41-26-15-27(42-29(26)30(32)38)37-18-33-23-14-20(6-7-24(23)37)21-16-34-35(2)17-21/h3-7,14-19H,8-13H2,1-2H3,(H2,32,38)/t19-/m1/s1.

What are the key properties of 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?

3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 607.14 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24830831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).