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

C22H26N4O3S — CID 133170304

IUPAC2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C22H26N4O3S/c1-15-12-22(2,3)25(4)20-10-5-16(11-19(15)20)13-23-24-21(27)14-30-18-8-6-17(7-9-18)26(28)29/h5-11,13,15H,12,14H2,1-4H3,(H,24,27)/b23-13+
InChIKeyHIFOKQJWIVQSMW-YDZHTSKRSA-N
MW426.54 g/mol
LogP4.56
Rot. Bonds6

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

2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 133170304) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID133170304
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C22H26N4O3S/c1-15-12-22(2,3)25(4)20-10-5-16(11-19(15)20)13-23-24-21(27)14-30-18-8-6-17(7-9-18)26(28)29/h5-11,13,15H,12,14H2,1-4H3,(H,24,27)/b23-13+
InChIKeyHIFOKQJWIVQSMW-YDZHTSKRSA-N
XLogP4.56
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50858266
2-cyano-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885593
3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885510
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50859713
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133170348
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50858288
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 133170304) is 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is HIFOKQJWIVQSMW-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-12-22(2,3)25(4)20-10-5-16(11-19(15)20)13-23-24-21(27)14-30-18-8-6-17(7-9-18)26(28)29/h5-11,13,15H,12,14H2,1-4H3,(H,24,27)/b23-13+.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 133170304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).