6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one

C21H24N2O4S — CID 88706414

IUPAC6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(SN=CCCCOc2ccc3c(c2)CCC(=O)N3)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-25-19-9-7-17(14-20(19)26-2)28-22-11-3-4-12-27-16-6-8-18-15(13-16)5-10-21(24)23-18/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyPHVHZQJCRVMYGV-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.53
Rot. Bonds9

About 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88706414) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID88706414
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(SN=CCCCOc2ccc3c(c2)CCC(=O)N3)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-25-19-9-7-17(14-20(19)26-2)28-22-11-3-4-12-27-16-6-8-18-15(13-16)5-10-21(24)23-18/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyPHVHZQJCRVMYGV-UHFFFAOYSA-N
XLogP4.53
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 173420924
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
6-[4-(2-methoxyphenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540046
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3,4-dimethoxybenzoate
CID 51329778
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88693329
5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084618
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55780980
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 88706414) is 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one is COc1ccc(SN=CCCCOc2ccc3c(c2)CCC(=O)N3)cc1OC.
What is the InChIKey of 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PHVHZQJCRVMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-25-19-9-7-17(14-20(19)26-2)28-22-11-3-4-12-27-16-6-8-18-15(13-16)5-10-21(24)23-18/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,23,24).
What are the key properties of 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 400.50 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88706414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).