2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid

C20H22N2O3S — CID 6619731

IUPAC2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3cc(C(=O)N4CCCC4)ccc13)CCCC2
InChIInChI=1S/C20H22N2O3S/c23-18(24)12-26-19-14-5-1-2-6-16(14)21-17-11-13(7-8-15(17)19)20(25)22-9-3-4-10-22/h7-8,11H,1-6,9-10,12H2,(H,23,24)
InChIKeyMETDOUSANZPDKS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.53
Rot. Bonds4

About 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid

2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (PubChem CID 6619731) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
PubChem CID6619731
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3cc(C(=O)N4CCCC4)ccc13)CCCC2
InChIInChI=1S/C20H22N2O3S/c23-18(24)12-26-19-14-5-1-2-6-16(14)21-17-11-13(7-8-15(17)19)20(25)22-9-3-4-10-22/h7-8,11H,1-6,9-10,12H2,(H,23,24)
InChIKeyMETDOUSANZPDKS-UHFFFAOYSA-N
XLogP3.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (CID 6619731) is 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is O=C(O)CSc1c2c(nc3cc(C(=O)N4CCCC4)ccc13)CCCC2.
What is the InChIKey of 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The InChIKey is METDOUSANZPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-18(24)12-26-19-14-5-1-2-6-16(14)21-17-11-13(7-8-15(17)19)20(25)22-9-3-4-10-22/h7-8,11H,1-6,9-10,12H2,(H,23,24).
What are the key properties of 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid has a molecular weight of 370.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 6619731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).