7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine

C28H18ClNOS — CID 158019859

IUPAC7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine
SMILESClc1ccc2c(c1)Oc1cccc(N(c3ccccc3)c3ccc4ccccc4c3)c1S2
InChIInChI=1S/C28H18ClNOS/c29-21-14-16-27-26(18-21)31-25-12-6-11-24(28(25)32-27)30(22-9-2-1-3-10-22)23-15-13-19-7-4-5-8-20(19)17-23/h1-18H
InChIKeyJPAQXFQOJITPRG-UHFFFAOYSA-N
MW451.98 g/mol
LogP9.22
Rot. Bonds3

About 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine

7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine (PubChem CID 158019859) has the molecular formula C28H18ClNOS and a molecular weight of 451.98 g/mol. Its IUPAC name is 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine.

Molecular Properties

Compound Name7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine
PubChem CID158019859
Molecular FormulaC28H18ClNOS
Molecular Weight451.98 g/mol
Exact Mass451.08
IUPAC Name7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine
SMILESClc1ccc2c(c1)Oc1cccc(N(c3ccccc3)c3ccc4ccccc4c3)c1S2
InChIInChI=1S/C28H18ClNOS/c29-21-14-16-27-26(18-21)31-25-12-6-11-24(28(25)32-27)30(22-9-2-1-3-10-22)23-15-13-19-7-4-5-8-20(19)17-23/h1-18H
InChIKeyJPAQXFQOJITPRG-UHFFFAOYSA-N
XLogP9.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine?
The IUPAC name of 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine (CID 158019859) is 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine.
What is the SMILES notation for 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine?
The canonical SMILES for 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine is Clc1ccc2c(c1)Oc1cccc(N(c3ccccc3)c3ccc4ccccc4c3)c1S2.
What is the InChIKey of 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine?
The InChIKey is JPAQXFQOJITPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClNOS/c29-21-14-16-27-26(18-21)31-25-12-6-11-24(28(25)32-27)30(22-9-2-1-3-10-22)23-15-13-19-7-4-5-8-20(19)17-23/h1-18H.
What are the key properties of 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine?
7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine has a molecular weight of 451.98 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-naphthalen-2-yl-N-phenylphenoxathiin-1-amine is sourced from PubChem (CID 158019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).