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

C24H22FN3O4S2 — CID 89237093

IUPAC2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCc3ccccc3)c(F)c1)C2
InChIInChI=1S/C24H22FN3O4S2/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/h2-9,12-13H,1,10-11,14-15H2,(H,26,30)(H,27,29)
InChIKeyUYXFVWJJSBZLMD-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.69
Rot. Bonds8

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

2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89237093) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
PubChem CID89237093
Molecular FormulaC24H22FN3O4S2
Molecular Weight499.59 g/mol
Exact Mass499.10
IUPAC Name2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCc3ccccc3)c(F)c1)C2
InChIInChI=1S/C24H22FN3O4S2/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/h2-9,12-13H,1,10-11,14-15H2,(H,26,30)(H,27,29)
InChIKeyUYXFVWJJSBZLMD-UHFFFAOYSA-N
XLogP3.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The IUPAC name of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (CID 89237093) is 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The canonical SMILES for 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCc3ccccc3)c(F)c1)C2.
What is the InChIKey of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The InChIKey is UYXFVWJJSBZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/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/h2-9,12-13H,1,10-11,14-15H2,(H,26,30)(H,27,29).
What are the key properties of 2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 499.59 g/mol, XLogP of 3.69, 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)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89237093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).