5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C28H21FN4O6S2 — CID 176643778

IUPAC5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc(F)c(-c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)s4)s3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C28H21FN4O6S2/c1-30-23(34)17(24(35)31(2)27(30)38)11-14-5-7-15(8-6-14)21-13-19(29)22(41-21)20-10-9-16(40-20)12-18-25(36)32(3)28(39)33(4)26(18)37/h5-13H,1-4H3
InChIKeyQUMNWLLURPZYDZ-UHFFFAOYSA-N
MW592.63 g/mol
LogP4.15
Rot. Bonds4

About 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 176643778) has the molecular formula C28H21FN4O6S2 and a molecular weight of 592.63 g/mol. Its IUPAC name is 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID176643778
Molecular FormulaC28H21FN4O6S2
Molecular Weight592.63 g/mol
Exact Mass592.09
IUPAC Name5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(-c3cc(F)c(-c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)s4)s3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C28H21FN4O6S2/c1-30-23(34)17(24(35)31(2)27(30)38)11-14-5-7-15(8-6-14)21-13-19(29)22(41-21)20-10-9-16(40-20)12-18-25(36)32(3)28(39)33(4)26(18)37/h5-13H,1-4H3
InChIKeyQUMNWLLURPZYDZ-UHFFFAOYSA-N
XLogP4.15
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 176643778) is 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(-c3cc(F)c(-c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)s4)s3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QUMNWLLURPZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O6S2/c1-30-23(34)17(24(35)31(2)27(30)38)11-14-5-7-15(8-6-14)21-13-19(29)22(41-21)20-10-9-16(40-20)12-18-25(36)32(3)28(39)33(4)26(18)37/h5-13H,1-4H3.
What are the key properties of 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 592.63 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]-4-fluorothiophen-2-yl]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 176643778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).