N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide

C₂₆H₂₂Cl₂N₂O₄S — CID 90958791

About N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide

N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 90958791) has the molecular formula C₂₆H₂₂Cl₂N₂O₄S and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 90958791
• Molecular Formula: C₂₆H₂₂Cl₂N₂O₄S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.07
• IUPAC Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC2OCC(=O)C21)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C26H22Cl2N2O4S/c27-17-7-6-15(12-18(17)28)13-19(26(33)30-11-10-21-24(30)20(31)14-34-21)29-25(32)23-9-8-22(35-23)16-4-2-1-3-5-16/h1-9,12,19,21,24H,10-11,13-14H2,(H,29,32)
• InChIKey: NDYMOKDPMIOIIF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide?

The IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide (CID 90958791) is N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide.

What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC2OCC(=O)C21)c1ccc(-c2ccccc2)s1.

What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide?

The InChIKey is NDYMOKDPMIOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4S/c27-17-7-6-15(12-18(17)28)13-19(26(33)30-11-10-21-24(30)20(31)14-34-21)29-25(32)23-9-8-22(35-23)16-4-2-1-3-5-16/h1-9,12,19,21,24H,10-11,13-14H2,(H,29,32).

What are the key properties of N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide?

N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 529.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dichlorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 90958791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90958791 — identifiers, structure, computed properties (public domain)

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