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

C24H24F3N3O4S2 — CID 89237993

IUPAC4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3)CC2S1
InChIInChI=1S/C24H24F3N3O4S2/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/h2-10,17,20,22H,1,11-14H2,(H,28,32)(H,29,31)
InChIKeyFLUAULYGJGFVNZ-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.39
Rot. Bonds7

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

4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 89237993) has the molecular formula C24H24F3N3O4S2 and a molecular weight of 539.60 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-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID89237993
Molecular FormulaC24H24F3N3O4S2
Molecular Weight539.60 g/mol
Exact Mass539.12
IUPAC Name4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3)CC2S1
InChIInChI=1S/C24H24F3N3O4S2/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/h2-10,17,20,22H,1,11-14H2,(H,28,32)(H,29,31)
InChIKeyFLUAULYGJGFVNZ-UHFFFAOYSA-N
XLogP3.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.39
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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 89237993) is 4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]benzamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCc4ccc(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-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is FLUAULYGJGFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S2/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/h2-10,17,20,22H,1,11-14H2,(H,28,32)(H,29,31).
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-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 539.60 g/mol, XLogP of 3.39, 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)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 89237993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).