(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

C23H19NO4S — CID 146470616

IUPAC(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)[C@@H]1Cc2c(oc3c(-c4ccsc4)cccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H19NO4S/c1-12(2)18-8-16-15-5-3-4-14(13-6-7-29-11-13)21(15)28-22(16)19-9-20(25)17(23(26)27)10-24(18)19/h3-7,9-12,18H,8H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyYSLAYDDFGHIQCW-SFHVURJKSA-N
MW405.48 g/mol
LogP5.44
Rot. Bonds3

About (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470616) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146470616
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)[C@@H]1Cc2c(oc3c(-c4ccsc4)cccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H19NO4S/c1-12(2)18-8-16-15-5-3-4-14(13-6-7-29-11-13)21(15)28-22(16)19-9-20(25)17(23(26)27)10-24(18)19/h3-7,9-12,18H,8H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyYSLAYDDFGHIQCW-SFHVURJKSA-N
XLogP5.44
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470616) is (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is CC(C)[C@@H]1Cc2c(oc3c(-c4ccsc4)cccc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is YSLAYDDFGHIQCW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-12(2)18-8-16-15-5-3-4-14(13-6-7-29-11-13)21(15)28-22(16)19-9-20(25)17(23(26)27)10-24(18)19/h3-7,9-12,18H,8H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
(6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-oxo-6-propan-2-yl-11-thiophen-3-yl-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).