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

C20H22N2O4S — CID 53298147

IUPAC2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3cc(C(=O)NCC4CCCO4)ccc13)CCC2
InChIInChI=1S/C20H22N2O4S/c23-18(24)11-27-19-14-4-1-5-16(14)22-17-9-12(6-7-15(17)19)20(25)21-10-13-3-2-8-26-13/h6-7,9,13H,1-5,8,10-11H2,(H,21,25)(H,23,24)
InChIKeySBEHMIFEPLIONQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.81
Rot. Bonds6

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

2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid (PubChem CID 53298147) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
PubChem CID53298147
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3cc(C(=O)NCC4CCCO4)ccc13)CCC2
InChIInChI=1S/C20H22N2O4S/c23-18(24)11-27-19-14-4-1-5-16(14)22-17-9-12(6-7-15(17)19)20(25)21-10-13-3-2-8-26-13/h6-7,9,13H,1-5,8,10-11H2,(H,21,25)(H,23,24)
InChIKeySBEHMIFEPLIONQ-UHFFFAOYSA-N
XLogP2.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 100786908
2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
CID 3237611
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 97289175
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
CID 63717299
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599897
6-fluoro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 63972348
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid (CID 53298147) is 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid is O=C(O)CSc1c2c(nc3cc(C(=O)NCC4CCCO4)ccc13)CCC2.
What is the InChIKey of 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
The InChIKey is SBEHMIFEPLIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(24)11-27-19-14-4-1-5-16(14)22-17-9-12(6-7-15(17)19)20(25)21-10-13-3-2-8-26-13/h6-7,9,13H,1-5,8,10-11H2,(H,21,25)(H,23,24).
What are the key properties of 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid?
2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid has a molecular weight of 386.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(oxolan-2-ylmethylcarbamoyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53298147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).