5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol

C20H21ClN2O2S — CID 142072340

IUPAC5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
SMILESCN(C)CCOc1cc(NSc2cccc3c(O)cccc23)ccc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-23(2)11-12-25-19-13-14(9-10-17(19)21)22-26-20-8-4-5-15-16(20)6-3-7-18(15)24/h3-10,13,22,24H,11-12H2,1-2H3
InChIKeyWYLVZVRNUHAAKM-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.26
Rot. Bonds7

About 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol

5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol (PubChem CID 142072340) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol.

Molecular Properties

Compound Name5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
PubChem CID142072340
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
SMILESCN(C)CCOc1cc(NSc2cccc3c(O)cccc23)ccc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-23(2)11-12-25-19-13-14(9-10-17(19)21)22-26-20-8-4-5-15-16(20)6-3-7-18(15)24/h3-10,13,22,24H,11-12H2,1-2H3
InChIKeyWYLVZVRNUHAAKM-UHFFFAOYSA-N
XLogP5.26
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol?
The IUPAC name of 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol (CID 142072340) is 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol.
What is the SMILES notation for 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol?
The canonical SMILES for 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol is CN(C)CCOc1cc(NSc2cccc3c(O)cccc23)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol?
The InChIKey is WYLVZVRNUHAAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-23(2)11-12-25-19-13-14(9-10-17(19)21)22-26-20-8-4-5-15-16(20)6-3-7-18(15)24/h3-10,13,22,24H,11-12H2,1-2H3.
What are the key properties of 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol?
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol has a molecular weight of 388.92 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol is sourced from PubChem (CID 142072340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).