(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one

C24H23FN2O4S2 — CID 16746447

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN2O4S2/c1-31-21-12-8-19(9-13-21)22-4-2-14-26(33(29,30)24-5-3-15-32-24)17-23(28)27(22)16-18-6-10-20(25)11-7-18/h2-13,15,22H,14,16-17H2,1H3/b4-2-
InChIKeyKAFIMGLGFFBSPK-RQOWECAXSA-N
MW486.59 g/mol
LogP4.23
Rot. Bonds6

About (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746447) has the molecular formula C24H23FN2O4S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746447
Molecular FormulaC24H23FN2O4S2
Molecular Weight486.59 g/mol
Exact Mass486.11
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN2O4S2/c1-31-21-12-8-19(9-13-21)22-4-2-14-26(33(29,30)24-5-3-15-32-24)17-23(28)27(22)16-18-6-10-20(25)11-7-18/h2-13,15,22H,14,16-17H2,1H3/b4-2-
InChIKeyKAFIMGLGFFBSPK-RQOWECAXSA-N
XLogP4.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746447) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is KAFIMGLGFFBSPK-RQOWECAXSA-N. The full InChI is InChI=1S/C24H23FN2O4S2/c1-31-21-12-8-19(9-13-21)22-4-2-14-26(33(29,30)24-5-3-15-32-24)17-23(28)27(22)16-18-6-10-20(25)11-7-18/h2-13,15,22H,14,16-17H2,1H3/b4-2-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 486.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).