methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate

C24H25N3O6S — CID 3237892

IUPACmethyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIInChI=1S/C24H25N3O6S/c1-31-20-8-4-3-7-18(20)25-21(28)14-34-24-26-19-12-15(23(30)32-2)9-10-17(19)22(29)27(24)13-16-6-5-11-33-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,25,28)
InChIKeyTXOYSPYWAFWUEW-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.10
Rot. Bonds8

About methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate

methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate (PubChem CID 3237892) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
PubChem CID3237892
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Namemethyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIInChI=1S/C24H25N3O6S/c1-31-20-8-4-3-7-18(20)25-21(28)14-34-24-26-19-12-15(23(30)32-2)9-10-17(19)22(29)27(24)13-16-6-5-11-33-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,25,28)
InChIKeyTXOYSPYWAFWUEW-UHFFFAOYSA-N
XLogP3.10
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate (CID 3237892) is methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1.
What is the InChIKey of methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
The InChIKey is TXOYSPYWAFWUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-31-20-8-4-3-7-18(20)25-21(28)14-34-24-26-19-12-15(23(30)32-2)9-10-17(19)22(29)27(24)13-16-6-5-11-33-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate?
methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxylate is sourced from PubChem (CID 3237892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).