methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate

C18H19NO4S — CID 68843879

IUPACmethyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCSCC1
InChIInChI=1S/C18H19NO4S/c1-23-17(22)18(8-10-24-11-9-18)19-16(21)14-7-6-12-4-2-3-5-13(12)15(14)20/h2-7,20H,8-11H2,1H3,(H,19,21)
InChIKeyPXOZRXJZJNJRPL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate

methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate (PubChem CID 68843879) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate
PubChem CID68843879
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCSCC1
InChIInChI=1S/C18H19NO4S/c1-23-17(22)18(8-10-24-11-9-18)19-16(21)14-7-6-12-4-2-3-5-13(12)15(14)20/h2-7,20H,8-11H2,1H3,(H,19,21)
InChIKeyPXOZRXJZJNJRPL-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate?
The IUPAC name of methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate (CID 68843879) is methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate.
What is the SMILES notation for methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate?
The canonical SMILES for methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate is COC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCSCC1.
What is the InChIKey of methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate?
The InChIKey is PXOZRXJZJNJRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-17(22)18(8-10-24-11-9-18)19-16(21)14-7-6-12-4-2-3-5-13(12)15(14)20/h2-7,20H,8-11H2,1H3,(H,19,21).
What are the key properties of methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate?
methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxynaphthalene-2-carbonyl)amino]thiane-4-carboxylate is sourced from PubChem (CID 68843879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).