3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide

C25H23Cl2NO2S — CID 58285066

IUPAC3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cccc(-c2ccc3c(c2)C(Oc2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C25H23Cl2NO2S/c1-31-12-11-28-25(29)19-4-2-3-17(13-19)18-6-5-16-7-9-23(21(16)14-18)30-24-10-8-20(26)15-22(24)27/h2-6,8,10,13-15,23H,7,9,11-12H2,1H3,(H,28,29)
InChIKeyDRQMIKDYIUPTKF-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.82
Rot. Bonds7

About 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide

3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide (PubChem CID 58285066) has the molecular formula C25H23Cl2NO2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide
PubChem CID58285066
Molecular FormulaC25H23Cl2NO2S
Molecular Weight472.44 g/mol
Exact Mass471.08
IUPAC Name3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cccc(-c2ccc3c(c2)C(Oc2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C25H23Cl2NO2S/c1-31-12-11-28-25(29)19-4-2-3-17(13-19)18-6-5-16-7-9-23(21(16)14-18)30-24-10-8-20(26)15-22(24)27/h2-6,8,10,13-15,23H,7,9,11-12H2,1H3,(H,28,29)
InChIKeyDRQMIKDYIUPTKF-UHFFFAOYSA-N
XLogP6.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
3-[3-(2,5-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 58285018
3-[4-(2,4-dichlorophenyl)-3,4-dihydro-2H-chromen-6-yl]-N-(2-hydroxyethyl)benzamide
CID 58284965
3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 67059869
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
N-(2-cyanoethyl)-3-[1-(2,5-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58284983
3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 58103338
3-chloro-N-[2-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)ethyl]benzamide
CID 18466097
N-(cyanomethyl)-3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]benzamide
CID 58103248
3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide
CID 108539659
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 25365647
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134800977

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide (CID 58285066) is 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1cccc(-c2ccc3c(c2)C(Oc2ccc(Cl)cc2Cl)CC3)c1.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is DRQMIKDYIUPTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO2S/c1-31-12-11-28-25(29)19-4-2-3-17(13-19)18-6-5-16-7-9-23(21(16)14-18)30-24-10-8-20(26)15-22(24)27/h2-6,8,10,13-15,23H,7,9,11-12H2,1H3,(H,28,29).
What are the key properties of 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide?
3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 472.44 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)-2,3-dihydro-1H-inden-5-yl]-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 58285066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).