5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H26ClN3O2S — CID 90666828

IUPAC5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C31H26ClN3O2S/c1-3-33-29(36)26(30(37)34(4-2)31(33)38)19-23-20-27(21-11-7-5-8-12-21)35(25-17-15-24(32)16-18-25)28(23)22-13-9-6-10-14-22/h5-20H,3-4H2,1-2H3
InChIKeyMFEZANZIWQMPIO-UHFFFAOYSA-N
MW540.09 g/mol
LogP6.84
Rot. Bonds6

About 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90666828) has the molecular formula C31H26ClN3O2S and a molecular weight of 540.09 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90666828
Molecular FormulaC31H26ClN3O2S
Molecular Weight540.09 g/mol
Exact Mass539.14
IUPAC Name5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C31H26ClN3O2S/c1-3-33-29(36)26(30(37)34(4-2)31(33)38)19-23-20-27(21-11-7-5-8-12-21)35(25-17-15-24(32)16-18-25)28(23)22-13-9-6-10-14-22/h5-20H,3-4H2,1-2H3
InChIKeyMFEZANZIWQMPIO-UHFFFAOYSA-N
XLogP6.84
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90666828) is 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MFEZANZIWQMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2S/c1-3-33-29(36)26(30(37)34(4-2)31(33)38)19-23-20-27(21-11-7-5-8-12-21)35(25-17-15-24(32)16-18-25)28(23)22-13-9-6-10-14-22/h5-20H,3-4H2,1-2H3.
What are the key properties of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 540.09 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90666828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).