Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate

C₁₈H₁₈N₂O₃S — CID 135071112

About Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate

Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate (PubChem CID 135071112) has the molecular formula C₁₈H₁₈N₂O₃S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate
• PubChem CID: 135071112
• Molecular Formula: C₁₈H₁₈N₂O₃S
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.10
• IUPAC Name: ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1
• InChI: InChI=1S/C18H18N2O3S/c1-2-23-16(21)8-9-19-18(22)14-10-15-17(20-14)13(11-24-15)12-6-4-3-5-7-12/h3-7,10-11,20H,2,8-9H2,1H3,(H,19,22)
• InChIKey: DORLCGIMUNTGAP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?

The IUPAC name of Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate (CID 135071112) is ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate.

What is the SMILES notation for Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?

The canonical SMILES for Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1.

What is the InChIKey of Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?

The InChIKey is DORLCGIMUNTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-16(21)8-9-19-18(22)14-10-15-17(20-14)13(11-24-15)12-6-4-3-5-7-12/h3-7,10-11,20H,2,8-9H2,1H3,(H,19,22).

What are the key properties of Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?

Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate has a molecular weight of 342.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 135071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135071112 — identifiers, structure, computed properties (public domain)

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