2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid

C20H24N2O3S — CID 6622730

IUPAC2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
SMILESCC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3
InChIInChI=1S/C20H24N2O3S/c1-12(2)8-9-21-20(25)13-6-7-15-17(10-13)22-16-5-3-4-14(16)19(15)26-11-18(23)24/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyXYYKRDSVBZHBKY-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.68
Rot. Bonds7

About 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid

2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid (PubChem CID 6622730) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
PubChem CID6622730
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
SMILESCC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3
InChIInChI=1S/C20H24N2O3S/c1-12(2)8-9-21-20(25)13-6-7-15-17(10-13)22-16-5-3-4-14(16)19(15)26-11-18(23)24/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyXYYKRDSVBZHBKY-UHFFFAOYSA-N
XLogP3.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid (CID 6622730) is 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid is CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3.
What is the InChIKey of 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The InChIKey is XYYKRDSVBZHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-12(2)8-9-21-20(25)13-6-7-15-17(10-13)22-16-5-3-4-14(16)19(15)26-11-18(23)24/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid has a molecular weight of 372.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methylbutylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 6622730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).