(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium

C15H14ClN2O2S+ — CID 9171711

IUPAC(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-7H,8-9H2,1H3/p+1
InChIKeyDZCFRVGPAGLTLE-UHFFFAOYSA-O
MW321.81 g/mol
LogP1.67
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium (PubChem CID 9171711) has the molecular formula C15H14ClN2O2S+ and a molecular weight of 321.81 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
PubChem CID9171711
Molecular FormulaC15H14ClN2O2S+
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-7H,8-9H2,1H3/p+1
InChIKeyDZCFRVGPAGLTLE-UHFFFAOYSA-O
XLogP1.67
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium (CID 9171711) is (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium is C[NH+](Cc1ccc(Cl)s1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium?
The InChIKey is DZCFRVGPAGLTLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13ClN2O2S/c1-17(8-10-6-7-13(16)21-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-7H,8-9H2,1H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium has a molecular weight of 321.81 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9171711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).