8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate

C21H19N2O3S- — CID 86627549

IUPAC8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate
SMILESCCC(=O)[O-].O=c1[nH]c2ccc(SCc3ccccc3)cc2c2cc[nH]c12
InChIInChI=1S/C18H14N2OS.C3H6O2/c21-18-17-14(8-9-19-17)15-10-13(6-7-16(15)20-18)22-11-12-4-2-1-3-5-12;1-2-3(4)5/h1-10,19H,11H2,(H,20,21);2H2,1H3,(H,4,5)/p-1
InChIKeyHDKBLVMPCUMHSV-UHFFFAOYSA-M
MW379.46 g/mol
LogP3.45
Rot. Bonds4

About 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate

8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate (PubChem CID 86627549) has the molecular formula C21H19N2O3S- and a molecular weight of 379.46 g/mol. Its IUPAC name is 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate.

Molecular Properties

Compound Name8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate
PubChem CID86627549
Molecular FormulaC21H19N2O3S-
Molecular Weight379.46 g/mol
Exact Mass379.11
IUPAC Name8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate
SMILESCCC(=O)[O-].O=c1[nH]c2ccc(SCc3ccccc3)cc2c2cc[nH]c12
InChIInChI=1S/C18H14N2OS.C3H6O2/c21-18-17-14(8-9-19-17)15-10-13(6-7-16(15)20-18)22-11-12-4-2-1-3-5-12;1-2-3(4)5/h1-10,19H,11H2,(H,20,21);2H2,1H3,(H,4,5)/p-1
InChIKeyHDKBLVMPCUMHSV-UHFFFAOYSA-M
XLogP3.45
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-aminophenyl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoic acid
CID 68935629
8-acetyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68940885
8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68936381
4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonyl chloride
CID 87717212
8-(2-anilinopyrimidin-4-yl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoic acid
CID 68937158
butanoic acid;N-(2-hydroxyethyl)-4-oxo-N-propan-2-yl-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
CID 68934630
4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide
CID 68937970
3-[methyl-[3-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)prop-2-ynyl]amino]propanenitrile;propanoate
CID 86627558
8-bromo-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68934746
8-iodo-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68936033
butanoic acid;tert-butyl N-methyl-N-[2-[methyl-[(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)sulfonyl]amino]ethyl]carbamate
CID 68938862
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-8-sulfonamide;propanoic acid
CID 68937391

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate?
The IUPAC name of 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate (CID 86627549) is 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate.
What is the SMILES notation for 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate?
The canonical SMILES for 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate is CCC(=O)[O-].O=c1[nH]c2ccc(SCc3ccccc3)cc2c2cc[nH]c12.
What is the InChIKey of 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate?
The InChIKey is HDKBLVMPCUMHSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2OS.C3H6O2/c21-18-17-14(8-9-19-17)15-10-13(6-7-16(15)20-18)22-11-12-4-2-1-3-5-12;1-2-3(4)5/h1-10,19H,11H2,(H,20,21);2H2,1H3,(H,4,5)/p-1.
What are the key properties of 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate?
8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate has a molecular weight of 379.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoate is sourced from PubChem (CID 86627549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).