3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide

C21H25ClN2O2S — CID 68984516

IUPAC3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCOc1ccccc1Sc1ccc(C=CC(=O)NCCCN(C)C)c(Cl)c1
InChIInChI=1S/C21H25ClN2O2S/c1-24(2)14-6-13-23-21(25)12-10-16-9-11-17(15-18(16)22)27-20-8-5-4-7-19(20)26-3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,25)
InChIKeyVVHHGRDZCIKCKO-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.58
Rot. Bonds9

About 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide

3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 68984516) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
PubChem CID68984516
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCOc1ccccc1Sc1ccc(C=CC(=O)NCCCN(C)C)c(Cl)c1
InChIInChI=1S/C21H25ClN2O2S/c1-24(2)14-6-13-23-21(25)12-10-16-9-11-17(15-18(16)22)27-20-8-5-4-7-19(20)26-3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,25)
InChIKeyVVHHGRDZCIKCKO-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 11463977
(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide
CID 10247765
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-3-(2,4-dimethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315728
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 68985818
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The IUPAC name of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 68984516) is 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide.
What is the SMILES notation for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The canonical SMILES for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide is COc1ccccc1Sc1ccc(C=CC(=O)NCCCN(C)C)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
The InChIKey is VVHHGRDZCIKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-24(2)14-6-13-23-21(25)12-10-16-9-11-17(15-18(16)22)27-20-8-5-4-7-19(20)26-3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,25).
What are the key properties of 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide?
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 404.96 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 68984516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).