4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

C15H14FNOS2 — CID 107028709

IUPAC4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESO=C(NC1CCCc2sccc21)c1ccc(F)c(S)c1
InChIInChI=1S/C15H14FNOS2/c16-11-5-4-9(8-13(11)19)15(18)17-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,19H,1-3H2,(H,17,18)
InChIKeyQMVMXXYECQNROP-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.98
Rot. Bonds2

About 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (PubChem CID 107028709) has the molecular formula C15H14FNOS2 and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
PubChem CID107028709
Molecular FormulaC15H14FNOS2
Molecular Weight307.42 g/mol
Exact Mass307.05
IUPAC Name4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESO=C(NC1CCCc2sccc21)c1ccc(F)c(S)c1
InChIInChI=1S/C15H14FNOS2/c16-11-5-4-9(8-13(11)19)15(18)17-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,19H,1-3H2,(H,17,18)
InChIKeyQMVMXXYECQNROP-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
5-amino-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62840249
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62841982
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-indole-6-carboxamide
CID 63770554
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 113462580
3-fluoro-2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62843049
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 105381165

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The IUPAC name of 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (CID 107028709) is 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.
What is the SMILES notation for 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The canonical SMILES for 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is O=C(NC1CCCc2sccc21)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The InChIKey is QMVMXXYECQNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS2/c16-11-5-4-9(8-13(11)19)15(18)17-12-2-1-3-14-10(12)6-7-20-14/h4-8,12,19H,1-3H2,(H,17,18).
What are the key properties of 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide has a molecular weight of 307.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is sourced from PubChem (CID 107028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).