2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine

C16H17FN4O2S2 — CID 7197319

IUPAC2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCc1[nH]c2ccc(F)cc2c1CC/N=C(\N)NS(=O)(=O)c1cccs1
InChIInChI=1S/C16H17FN4O2S2/c1-10-12(13-9-11(17)4-5-14(13)20-10)6-7-19-16(18)21-25(22,23)15-3-2-8-24-15/h2-5,8-9,20H,6-7H2,1H3,(H3,18,19,21)
InChIKeyHWCIZGCBJDETKS-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine

2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine (PubChem CID 7197319) has the molecular formula C16H17FN4O2S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine
PubChem CID7197319
Molecular FormulaC16H17FN4O2S2
Molecular Weight380.47 g/mol
Exact Mass380.08
IUPAC Name2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine
SMILESCc1[nH]c2ccc(F)cc2c1CC/N=C(\N)NS(=O)(=O)c1cccs1
InChIInChI=1S/C16H17FN4O2S2/c1-10-12(13-9-11(17)4-5-14(13)20-10)6-7-19-16(18)21-25(22,23)15-3-2-8-24-15/h2-5,8-9,20H,6-7H2,1H3,(H3,18,19,21)
InChIKeyHWCIZGCBJDETKS-UHFFFAOYSA-N
XLogP2.51
TPSA100.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The IUPAC name of 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine (CID 7197319) is 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine.
What is the SMILES notation for 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The canonical SMILES for 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine is Cc1[nH]c2ccc(F)cc2c1CC/N=C(\N)NS(=O)(=O)c1cccs1.
What is the InChIKey of 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
The InChIKey is HWCIZGCBJDETKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S2/c1-10-12(13-9-11(17)4-5-14(13)20-10)6-7-19-16(18)21-25(22,23)15-3-2-8-24-15/h2-5,8-9,20H,6-7H2,1H3,(H3,18,19,21).
What are the key properties of 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine?
2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine has a molecular weight of 380.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-thiophen-2-ylsulfonylguanidine is sourced from PubChem (CID 7197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).