4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane

C17H20FNO2S3 — CID 90630434

IUPAC4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)s1
InChIInChI=1S/C17H20FNO2S3/c1-2-13-7-8-17(23-13)24(20,21)19-10-9-16(22-12-11-19)14-5-3-4-6-15(14)18/h3-8,16H,2,9-12H2,1H3
InChIKeyKTUDTBJRJIJSSS-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.32
Rot. Bonds4

About 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane

4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane (PubChem CID 90630434) has the molecular formula C17H20FNO2S3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
PubChem CID90630434
Molecular FormulaC17H20FNO2S3
Molecular Weight385.55 g/mol
Exact Mass385.06
IUPAC Name4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)s1
InChIInChI=1S/C17H20FNO2S3/c1-2-13-7-8-17(23-13)24(20,21)19-10-9-16(22-12-11-19)14-5-3-4-6-15(14)18/h3-8,16H,2,9-12H2,1H3
InChIKeyKTUDTBJRJIJSSS-UHFFFAOYSA-N
XLogP4.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The IUPAC name of 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane (CID 90630434) is 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane is CCc1ccc(S(=O)(=O)N2CCSC(c3ccccc3F)CC2)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The InChIKey is KTUDTBJRJIJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S3/c1-2-13-7-8-17(23-13)24(20,21)19-10-9-16(22-12-11-19)14-5-3-4-6-15(14)18/h3-8,16H,2,9-12H2,1H3.
What are the key properties of 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane has a molecular weight of 385.55 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane is sourced from PubChem (CID 90630434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).