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

C25H26F3N3O4S2 — CID 89236696

IUPAC4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(C(F)(F)F)cc4)cc3)CC2S1
InChIInChI=1S/C25H26F3N3O4S2/c1-2-22(32)30-23-13-18-14-31(15-21(18)36-23)37(34,35)20-9-5-17(6-10-20)24(33)29-12-11-16-3-7-19(8-4-16)25(26,27)28/h2-10,18,21,23H,1,11-15H2,(H,29,33)(H,30,32)
InChIKeyBDZSLFIOFHUCJM-UHFFFAOYSA-N
MW553.63 g/mol
LogP3.43
Rot. Bonds8

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

4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 89236696) has the molecular formula C25H26F3N3O4S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID89236696
Molecular FormulaC25H26F3N3O4S2
Molecular Weight553.63 g/mol
Exact Mass553.13
IUPAC Name4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(C(F)(F)F)cc4)cc3)CC2S1
InChIInChI=1S/C25H26F3N3O4S2/c1-2-22(32)30-23-13-18-14-31(15-21(18)36-23)37(34,35)20-9-5-17(6-10-20)24(33)29-12-11-16-3-7-19(8-4-16)25(26,27)28/h2-10,18,21,23H,1,11-15H2,(H,29,33)(H,30,32)
InChIKeyBDZSLFIOFHUCJM-UHFFFAOYSA-N
XLogP3.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 53.43
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 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 89236696) is 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(C(F)(F)F)cc4)cc3)CC2S1.
What is the InChIKey of 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is BDZSLFIOFHUCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S2/c1-2-22(32)30-23-13-18-14-31(15-21(18)36-23)37(34,35)20-9-5-17(6-10-20)24(33)29-12-11-16-3-7-19(8-4-16)25(26,27)28/h2-10,18,21,23H,1,11-15H2,(H,29,33)(H,30,32).
What are the key properties of 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 553.63 g/mol, XLogP of 3.43, 8 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)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 89236696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).