1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

C27H27N3O4S3 — CID 67642794

IUPAC1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(=CN2CC=C(c3ccccc3)CC2)C(=O)N(CCc2cccs2)S(=O)(=O)N1CCc1cccs1
InChIInChI=1S/C27H27N3O4S3/c31-26-25(20-28-14-10-22(11-15-28)21-6-2-1-3-7-21)27(32)30(17-13-24-9-5-19-36-24)37(33,34)29(26)16-12-23-8-4-18-35-23/h1-10,18-20H,11-17H2
InChIKeyOBFVMQXGPDHCQO-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.18
Rot. Bonds8

About 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (PubChem CID 67642794) has the molecular formula C27H27N3O4S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.

Molecular Properties

Compound Name1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
PubChem CID67642794
Molecular FormulaC27H27N3O4S3
Molecular Weight553.73 g/mol
Exact Mass553.12
IUPAC Name1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(=CN2CC=C(c3ccccc3)CC2)C(=O)N(CCc2cccs2)S(=O)(=O)N1CCc1cccs1
InChIInChI=1S/C27H27N3O4S3/c31-26-25(20-28-14-10-22(11-15-28)21-6-2-1-3-7-21)27(32)30(17-13-24-9-5-19-36-24)37(33,34)29(26)16-12-23-8-4-18-35-23/h1-10,18-20H,11-17H2
InChIKeyOBFVMQXGPDHCQO-UHFFFAOYSA-N
XLogP4.18
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The IUPAC name of 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (CID 67642794) is 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.
What is the SMILES notation for 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The canonical SMILES for 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is O=C1C(=CN2CC=C(c3ccccc3)CC2)C(=O)N(CCc2cccs2)S(=O)(=O)N1CCc1cccs1.
What is the InChIKey of 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The InChIKey is OBFVMQXGPDHCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S3/c31-26-25(20-28-14-10-22(11-15-28)21-6-2-1-3-7-21)27(32)30(17-13-24-9-5-19-36-24)37(33,34)29(26)16-12-23-8-4-18-35-23/h1-10,18-20H,11-17H2.
What are the key properties of 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione has a molecular weight of 553.73 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is sourced from PubChem (CID 67642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).