methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

C23H23N3O4S — CID 46289130

IUPACmethyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(CC(=O)N4CCCCC4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23N3O4S/c1-30-22(29)16-7-10-18-19(14-16)24-23(31)26(21(18)28)17-8-5-15(6-9-17)13-20(27)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,24,31)
InChIKeyUKGVJDXJEYHEIX-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 46289130) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID46289130
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(CC(=O)N4CCCCC4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23N3O4S/c1-30-22(29)16-7-10-18-19(14-16)24-23(31)26(21(18)28)17-8-5-15(6-9-17)13-20(27)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,24,31)
InChIKeyUKGVJDXJEYHEIX-UHFFFAOYSA-N
XLogP3.39
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 46289130) is methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(CC(=O)N4CCCCC4)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is UKGVJDXJEYHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-30-22(29)16-7-10-18-19(14-16)24-23(31)26(21(18)28)17-8-5-15(6-9-17)13-20(27)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,24,31).
What are the key properties of methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46289130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).