[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C24H27N3O6S — CID 55471463

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCC(=O)N3CCCC3c3cccs3)c(=O)c2cc1OC
InChIInChI=1S/C24H27N3O6S/c1-31-19-12-16-17(13-20(19)32-2)25-15-26(24(16)30)9-4-8-23(29)33-14-22(28)27-10-3-6-18(27)21-7-5-11-34-21/h5,7,11-13,15,18H,3-4,6,8-10,14H2,1-2H3
InChIKeySQUMBHQGKCSTBT-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.16
Rot. Bonds9

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55471463) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55471463
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCC(=O)N3CCCC3c3cccs3)c(=O)c2cc1OC
InChIInChI=1S/C24H27N3O6S/c1-31-19-12-16-17(13-20(19)32-2)25-15-26(24(16)30)9-4-8-23(29)33-14-22(28)27-10-3-6-18(27)21-7-5-11-34-21/h5,7,11-13,15,18H,3-4,6,8-10,14H2,1-2H3
InChIKeySQUMBHQGKCSTBT-UHFFFAOYSA-N
XLogP3.16
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55471463) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)OCC(=O)N3CCCC3c3cccs3)c(=O)c2cc1OC.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is SQUMBHQGKCSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-31-19-12-16-17(13-20(19)32-2)25-15-26(24(16)30)9-4-8-23(29)33-14-22(28)27-10-3-6-18(27)21-7-5-11-34-21/h5,7,11-13,15,18H,3-4,6,8-10,14H2,1-2H3.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 485.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55471463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).