4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile

C28H18N4O2S — CID 90666827

IUPAC4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C28H18N4O2S/c29-17-18-11-13-22(14-12-18)32-24(19-7-3-1-4-8-19)16-21(25(32)20-9-5-2-6-10-20)15-23-26(33)30-28(35)31-27(23)34/h1-16H,(H2,30,31,33,34,35)
InChIKeyPCMBDJSSGNXABW-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.60
Rot. Bonds4

About 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile

4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile (PubChem CID 90666827) has the molecular formula C28H18N4O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile
PubChem CID90666827
Molecular FormulaC28H18N4O2S
Molecular Weight474.55 g/mol
Exact Mass474.12
IUPAC Name4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C28H18N4O2S/c29-17-18-11-13-22(14-12-18)32-24(19-7-3-1-4-8-19)16-21(25(32)20-9-5-2-6-10-20)15-23-26(33)30-28(35)31-27(23)34/h1-16H,(H2,30,31,33,34,35)
InChIKeyPCMBDJSSGNXABW-UHFFFAOYSA-N
XLogP4.60
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile (CID 90666827) is 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile?
The InChIKey is PCMBDJSSGNXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O2S/c29-17-18-11-13-22(14-12-18)32-24(19-7-3-1-4-8-19)16-21(25(32)20-9-5-2-6-10-20)15-23-26(33)30-28(35)31-27(23)34/h1-16H,(H2,30,31,33,34,35).
What are the key properties of 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile?
4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile has a molecular weight of 474.55 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 90666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).