4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C24H20F3N3O4S2 — CID 89235888

About 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 89235888) has the molecular formula C24H20F3N3O4S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
• PubChem CID: 89235888
• Molecular Formula: C24H20F3N3O4S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.08
• IUPAC Name: 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
• SMILES: C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc1)C2
• InChI: InChI=1S/C24H20F3N3O4S2/c1-2-21(31)29-22-11-17-13-30(14-20(17)35-22)36(33,34)19-9-5-16(6-10-19)23(32)28-12-15-3-7-18(8-4-15)24(25,26)27/h2-11H,1,12-14H2,(H,28,32)(H,29,31)
• InChIKey: FYDONSIYFVCHRE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 89235888) is 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc1)C2.

What is the InChIKey of 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?

The InChIKey is FYDONSIYFVCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S2/c1-2-21(31)29-22-11-17-13-30(14-20(17)35-22)36(33,34)19-9-5-16(6-10-19)23(32)28-12-15-3-7-18(8-4-15)24(25,26)27/h2-11H,1,12-14H2,(H,28,32)(H,29,31).

What are the key properties of 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?

4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 89235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).