N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide

C23H29NO2S — CID 133251758

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCC1(CC)CC(NC(=O)C(C)Sc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C23H29NO2S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)26-23)24-22(25)17(4)27-18-13-11-16(3)12-14-18/h7-14,17,20H,5-6,15H2,1-4H3,(H,24,25)
InChIKeyBQTWZICPQJRLTG-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.67
Rot. Bonds6

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 133251758) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID133251758
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCC1(CC)CC(NC(=O)C(C)Sc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C23H29NO2S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)26-23)24-22(25)17(4)27-18-13-11-16(3)12-14-18/h7-14,17,20H,5-6,15H2,1-4H3,(H,24,25)
InChIKeyBQTWZICPQJRLTG-UHFFFAOYSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133202111
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100525001
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 100694409
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-phenoxybutanamide
CID 100708242
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methylphenoxy)butanamide
CID 100747953
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100501762
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide (CID 133251758) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide is CCC1(CC)CC(NC(=O)C(C)Sc2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is BQTWZICPQJRLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-5-23(6-2)15-20(19-9-7-8-10-21(19)26-23)24-22(25)17(4)27-18-13-11-16(3)12-14-18/h7-14,17,20H,5-6,15H2,1-4H3,(H,24,25).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 383.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 133251758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).