1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone

C19H19N3O3S — CID 87658008

IUPAC1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone
SMILESCC(=O)S(C)(N=O)c1cccc2c(Nc3cc(O)ccc3C)ccnc12
InChIInChI=1S/C19H19N3O3S/c1-12-7-8-14(24)11-17(12)21-16-9-10-20-19-15(16)5-4-6-18(19)26(3,22-25)13(2)23/h4-11,24H,1-3H3,(H,20,21)
InChIKeyQDXJAQRVPRONTI-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.01
Rot. Bonds4

About 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone

1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone (PubChem CID 87658008) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone.

Molecular Properties

Compound Name1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone
PubChem CID87658008
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone
SMILESCC(=O)S(C)(N=O)c1cccc2c(Nc3cc(O)ccc3C)ccnc12
InChIInChI=1S/C19H19N3O3S/c1-12-7-8-14(24)11-17(12)21-16-9-10-20-19-15(16)5-4-6-18(19)26(3,22-25)13(2)23/h4-11,24H,1-3H3,(H,20,21)
InChIKeyQDXJAQRVPRONTI-UHFFFAOYSA-N
XLogP5.01
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone?
The IUPAC name of 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone (CID 87658008) is 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone.
What is the SMILES notation for 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone?
The canonical SMILES for 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone is CC(=O)S(C)(N=O)c1cccc2c(Nc3cc(O)ccc3C)ccnc12.
What is the InChIKey of 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone?
The InChIKey is QDXJAQRVPRONTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-7-8-14(24)11-17(12)21-16-9-10-20-19-15(16)5-4-6-18(19)26(3,22-25)13(2)23/h4-11,24H,1-3H3,(H,20,21).
What are the key properties of 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone?
1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone has a molecular weight of 369.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-hydroxy-2-methylanilino)quinolin-8-yl]-methyl-nitroso-λ4-sulfanyl]ethanone is sourced from PubChem (CID 87658008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).