ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C19H21N3O4S2 — CID 7225583

About ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 7225583) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 7225583
• Molecular Formula: C19H21N3O4S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.10
• IUPAC Name: ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1
• InChI: InChI=1S/C19H21N3O4S2/c1-4-12-9-13(18(24)26-5-2)17(28-12)22-16(23)10-27-19-20-14-7-6-11(25-3)8-15(14)21-19/h6-9H,4-5,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: SULOTJFQKSTHFW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 7225583) is ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1.

What is the InChIKey of ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is SULOTJFQKSTHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-4-12-9-13(18(24)26-5-2)17(28-12)22-16(23)10-27-19-20-14-7-6-11(25-3)8-15(14)21-19/h6-9H,4-5,10H2,1-3H3,(H,20,21)(H,22,23).

What are the key properties of ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).