[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate

C25H22N2O4S — CID 22942350

IUPAC[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C25H22N2O4S/c1-16(28)31-15-19-8-5-11-26(19)25(30)21-14-20(17-6-3-2-4-7-17)24(29)27-12-9-18-10-13-32-23(18)22(21)27/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3/t19-/m1/s1
InChIKeyRPIUITLGXXQIAP-LJQANCHMSA-N
MW446.53 g/mol
LogP4.35
Rot. Bonds4

About [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate

[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate (PubChem CID 22942350) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate
PubChem CID22942350
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C25H22N2O4S/c1-16(28)31-15-19-8-5-11-26(19)25(30)21-14-20(17-6-3-2-4-7-17)24(29)27-12-9-18-10-13-32-23(18)22(21)27/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3/t19-/m1/s1
InChIKeyRPIUITLGXXQIAP-LJQANCHMSA-N
XLogP4.35
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate (CID 22942350) is [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1CCCN1C(=O)c1cc(-c2ccccc2)c(=O)n2ccc3ccsc3c12.
What is the InChIKey of [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate?
The InChIKey is RPIUITLGXXQIAP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16(28)31-15-19-8-5-11-26(19)25(30)21-14-20(17-6-3-2-4-7-17)24(29)27-12-9-18-10-13-32-23(18)22(21)27/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate?
[(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 446.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carbonyl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 22942350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).