(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium

C17H19ClN3O3S2+ — CID 9171935

IUPAC(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCOc1ccc(OCc2nn(C[NH+](C)Cc3ccc(Cl)s3)c(=S)o2)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-20(9-14-7-8-15(18)26-14)11-21-17(25)24-16(19-21)10-23-13-5-3-12(22-2)4-6-13/h3-8H,9-11H2,1-2H3/p+1
InChIKeyHOUNHZOUGPQDQW-UHFFFAOYSA-O
MW412.94 g/mol
LogP3.18
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (PubChem CID 9171935) has the molecular formula C17H19ClN3O3S2+ and a molecular weight of 412.94 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
PubChem CID9171935
Molecular FormulaC17H19ClN3O3S2+
Molecular Weight412.94 g/mol
Exact Mass412.06
IUPAC Name(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCOc1ccc(OCc2nn(C[NH+](C)Cc3ccc(Cl)s3)c(=S)o2)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-20(9-14-7-8-15(18)26-14)11-21-17(25)24-16(19-21)10-23-13-5-3-12(22-2)4-6-13/h3-8H,9-11H2,1-2H3/p+1
InChIKeyHOUNHZOUGPQDQW-UHFFFAOYSA-O
XLogP3.18
TPSA53.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9236777
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9171738
cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 18271261
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium
CID 9171413
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9171782
methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233149
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239553
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
2-chloro-5-[(4-methoxyphenoxy)methyl]-1,3-thiazole
CID 1484575
3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
CID 103566952

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (CID 9171935) is (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is COc1ccc(OCc2nn(C[NH+](C)Cc3ccc(Cl)s3)c(=S)o2)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The InChIKey is HOUNHZOUGPQDQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O3S2/c1-20(9-14-7-8-15(18)26-14)11-21-17(25)24-16(19-21)10-23-13-5-3-12(22-2)4-6-13/h3-8H,9-11H2,1-2H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium has a molecular weight of 412.94 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is sourced from PubChem (CID 9171935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).