2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine

C15H19N3O4S2 — CID 7197486

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C15H19N3O4S2/c1-21-12-6-5-11(10-13(12)22-2)7-8-17-15(16)18-24(19,20)14-4-3-9-23-14/h3-6,9-10H,7-8H2,1-2H3,(H3,16,17,18)
InChIKeyFPDMRJZACKFKTP-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.60
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine (PubChem CID 7197486) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine
PubChem CID7197486
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCOc1ccc(CC/N=C(\N)NS(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C15H19N3O4S2/c1-21-12-6-5-11(10-13(12)22-2)7-8-17-15(16)18-24(19,20)14-4-3-9-23-14/h3-6,9-10H,7-8H2,1-2H3,(H3,16,17,18)
InChIKeyFPDMRJZACKFKTP-UHFFFAOYSA-N
XLogP1.60
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine (CID 7197486) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine is COc1ccc(CC/N=C(\N)NS(=O)(=O)c2cccs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The InChIKey is FPDMRJZACKFKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-21-12-6-5-11(10-13(12)22-2)7-8-17-15(16)18-24(19,20)14-4-3-9-23-14/h3-6,9-10H,7-8H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine has a molecular weight of 369.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylguanidine is sourced from PubChem (CID 7197486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).