methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate

C26H27ClN4O3S — CID 59821045

About methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 59821045) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
• PubChem CID: 59821045
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-n2cnc3ccc(CN4CCNCC4)cc32)cc1O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O3S/c1-17(19-5-3-4-6-20(19)27)34-23-14-24(35-25(23)26(32)33-2)31-16-29-21-8-7-18(13-22(21)31)15-30-11-9-28-10-12-30/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3/t17-/m1/s1
• InChIKey: LUCHHZGKOBMOMS-QGZVFWFLSA-N
• XLogP: 5.07
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 59821045) is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CN4CCNCC4)cc32)cc1O[C@H](C)c1ccccc1Cl.

What is the InChIKey of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?

The InChIKey is LUCHHZGKOBMOMS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-17(19-5-3-4-6-20(19)27)34-23-14-24(35-25(23)26(32)33-2)31-16-29-21-8-7-18(13-22(21)31)15-30-11-9-28-10-12-30/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3/t17-/m1/s1.

What are the key properties of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 511.05 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59821045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).