methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate

C24H23N3O6S — CID 135616648

IUPACmethyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3SCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C24H23N3O6S/c1-32-23(30)15-8-9-16-18(12-15)25-20(26-22(16)29)13-33-24(31)17-6-2-3-7-19(17)34-14-21(28)27-10-4-5-11-27/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,25,26,29)
InChIKeyAFHYGFQJLBRJFU-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.78
Rot. Bonds7

About methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate (PubChem CID 135616648) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate
PubChem CID135616648
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Namemethyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3SCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C24H23N3O6S/c1-32-23(30)15-8-9-16-18(12-15)25-20(26-22(16)29)13-33-24(31)17-6-2-3-7-19(17)34-14-21(28)27-10-4-5-11-27/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,25,26,29)
InChIKeyAFHYGFQJLBRJFU-UHFFFAOYSA-N
XLogP2.78
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate (CID 135616648) is methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3SCC(=O)N3CCCC3)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate?
The InChIKey is AFHYGFQJLBRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-32-23(30)15-8-9-16-18(12-15)25-20(26-22(16)29)13-33-24(31)17-6-2-3-7-19(17)34-14-21(28)27-10-4-5-11-27/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,25,26,29).
What are the key properties of methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxymethyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135616648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).