methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

About methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate

methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (PubChem CID 3567475) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Name	methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
PubChem CID	3567475
Molecular Formula	C18H17N3O5S
Molecular Weight	387.42 g/mol
Exact Mass	387.09
IUPAC Name	methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILES	COC(=O)C1(C2CCc3cc(OC)ccc3C2=O)NC(=S)NC(=O)C1C#N
InChI	InChI=1S/C18H17N3O5S/c1-25-10-4-5-11-9(7-10)3-6-12(14(11)22)18(16(24)26-2)13(8-19)15(23)20-17(27)21-18/h4-5,7,12-13H,3,6H2,1-2H3,(H2,20,21,23,27)
InChIKey	HWZUKVOFTGMOAX-UHFFFAOYSA-N
XLogP	0.50
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?

The IUPAC name of methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate (CID 3567475) is methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate.

What is the SMILES notation for methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?

The canonical SMILES for methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is COC(=O)C1(C2CCc3cc(OC)ccc3C2=O)NC(=S)NC(=O)C1C#N.

What is the InChIKey of methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?

The InChIKey is HWZUKVOFTGMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-25-10-4-5-11-9(7-10)3-6-12(14(11)22)18(16(24)26-2)13(8-19)15(23)20-17(27)21-18/h4-5,7,12-13H,3,6H2,1-2H3,(H2,20,21,23,27).

What are the key properties of methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate?

methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 3567475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).