2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

C24H26FN3O4S2 — CID 89238408

About 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89238408) has the molecular formula C24H26FN3O4S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
• PubChem CID: 89238408
• Molecular Formula: C24H26FN3O4S2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
• SMILES: C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccccc4)c(F)c3)CC2S1
• InChI: InChI=1S/C24H26FN3O4S2/c1-2-22(29)27-23-12-17-14-28(15-21(17)33-23)34(31,32)18-8-9-19(20(25)13-18)24(30)26-11-10-16-6-4-3-5-7-16/h2-9,13,17,21,23H,1,10-12,14-15H2,(H,26,30)(H,27,29)
• InChIKey: NQHXQNDQXMVTCB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	2.55
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 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The IUPAC name of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (CID 89238408) is 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

What is the SMILES notation for 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The canonical SMILES for 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccccc4)c(F)c3)CC2S1.

What is the InChIKey of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

The InChIKey is NQHXQNDQXMVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S2/c1-2-22(29)27-23-12-17-14-28(15-21(17)33-23)34(31,32)18-8-9-19(20(25)13-18)24(30)26-11-10-16-6-4-3-5-7-16/h2-9,13,17,21,23H,1,10-12,14-15H2,(H,26,30)(H,27,29).

What are the key properties of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?

2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 503.62 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).