4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one

C20H22N2O3S — CID 176519228

IUPAC4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1ccc(C2C(=C=N)C(=S)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-20(2)8-13-18(14(23)9-20)17(12(10-21)19(26)22-13)11-5-6-15(24-3)16(7-11)25-4/h5-7,17,21H,8-9H2,1-4H3,(H,22,26)
InChIKeyCIAQHDIICDRUGS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.54
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one

4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 176519228) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID176519228
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1ccc(C2C(=C=N)C(=S)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-20(2)8-13-18(14(23)9-20)17(12(10-21)19(26)22-13)11-5-6-15(24-3)16(7-11)25-4/h5-7,17,21H,8-9H2,1-4H3,(H,22,26)
InChIKeyCIAQHDIICDRUGS-UHFFFAOYSA-N
XLogP3.54
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
(4R)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7571677
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 3162351
4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2938613
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2947879
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904121
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399109

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one (CID 176519228) is 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one is COc1ccc(C2C(=C=N)C(=S)NC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is CIAQHDIICDRUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-20(2)8-13-18(14(23)9-20)17(12(10-21)19(26)22-13)11-5-6-15(24-3)16(7-11)25-4/h5-7,17,21H,8-9H2,1-4H3,(H,22,26).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one?
4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 370.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 176519228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).