methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H16ClN3O3S — CID 112775621

About methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 112775621) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 112775621
• Molecular Formula: C17H16ClN3O3S
• Molecular Weight: 377.85 g/mol
• Exact Mass: 377.06
• IUPAC Name: methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1C
• InChI: InChI=1S/C17H16ClN3O3S/c1-8-14(16(23)24-3)9(2)19-15(8)13(22)7-25-17-20-11-5-4-10(18)6-12(11)21-17/h4-6,19H,7H2,1-3H3,(H,20,21)
• InChIKey: AXTICAGNDJMOBG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.85
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 112775621) is methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1C.

What is the InChIKey of methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is AXTICAGNDJMOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-8-14(16(23)24-3)9(2)19-15(8)13(22)7-25-17-20-11-5-4-10(18)6-12(11)21-17/h4-6,19H,7H2,1-3H3,(H,20,21).

What are the key properties of methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 112775621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).