2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C24H31N3O3S — CID 50859713

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2cc3c(cc2OC)N(C)C(C)(C)CC3C)cc1
InChIInChI=1S/C24H31N3O3S/c1-16-13-24(2,3)27(4)21-12-22(30-6)17(11-20(16)21)14-25-26-23(28)15-31-19-9-7-18(29-5)8-10-19/h7-12,14,16H,13,15H2,1-6H3,(H,26,28)/b25-14+
InChIKeyRNURQDURPGBHAS-AFUMVMLFSA-N
MW441.60 g/mol
LogP4.67
Rot. Bonds7

About 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50859713) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID50859713
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2cc3c(cc2OC)N(C)C(C)(C)CC3C)cc1
InChIInChI=1S/C24H31N3O3S/c1-16-13-24(2,3)27(4)21-12-22(30-6)17(11-20(16)21)14-25-26-23(28)15-31-19-9-7-18(29-5)8-10-19/h7-12,14,16H,13,15H2,1-6H3,(H,26,28)/b25-14+
InChIKeyRNURQDURPGBHAS-AFUMVMLFSA-N
XLogP4.67
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50863222
N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50861202
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
CID 50866004
N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methoxybenzamide
CID 50861833
3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50859836
2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170304
N-[4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenyl]acetamide
CID 50860072
N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
CID 50859908
2-(4-chlorophenoxy)-N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133203456
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50858266
2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50858476
3-methoxy-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170513

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50859713) is 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is COc1ccc(SCC(=O)N/N=C/c2cc3c(cc2OC)N(C)C(C)(C)CC3C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is RNURQDURPGBHAS-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16-13-24(2,3)27(4)21-12-22(30-6)17(11-20(16)21)14-25-26-23(28)15-31-19-9-7-18(29-5)8-10-19/h7-12,14,16H,13,15H2,1-6H3,(H,26,28)/b25-14+.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 441.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).