4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione

C17H14ClFN2O5S2 — CID 66935366

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C17H14ClFN2O5S2/c1-26-13-3-2-12(19)7-10(13)6-11-8-20-15(22)9-21(17(11)23)28(24,25)16-5-4-14(18)27-16/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyVRAKAYPYEAAXEC-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.28
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione

4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (PubChem CID 66935366) has the molecular formula C17H14ClFN2O5S2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
PubChem CID66935366
Molecular FormulaC17H14ClFN2O5S2
Molecular Weight444.89 g/mol
Exact Mass444.00
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C17H14ClFN2O5S2/c1-26-13-3-2-12(19)7-10(13)6-11-8-20-15(22)9-21(17(11)23)28(24,25)16-5-4-14(18)27-16/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyVRAKAYPYEAAXEC-UHFFFAOYSA-N
XLogP2.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 76637776
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
CID 66935035
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66935223
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 76588798
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684867
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 31860238
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 143236637
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (CID 66935366) is 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is COc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The InChIKey is VRAKAYPYEAAXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O5S2/c1-26-13-3-2-12(19)7-10(13)6-11-8-20-15(22)9-21(17(11)23)28(24,25)16-5-4-14(18)27-16/h2-7H,8-9H2,1H3,(H,20,22).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione has a molecular weight of 444.89 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 66935366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).