N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C19H19ClFNOS — CID 3603232

IUPACN-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H19ClFNOS/c20-16-14-2-1-13(21)6-15(14)24-17(16)18(23)22-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12H,3-5,7-9H2,(H,22,23)
InChIKeyWHLGGWQTVOWGSW-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.39
Rot. Bonds2

About N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 3603232) has the molecular formula C19H19ClFNOS and a molecular weight of 363.89 g/mol. Its IUPAC name is N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID3603232
Molecular FormulaC19H19ClFNOS
Molecular Weight363.89 g/mol
Exact Mass363.09
IUPAC NameN-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H19ClFNOS/c20-16-14-2-1-13(21)6-15(14)24-17(16)18(23)22-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12H,3-5,7-9H2,(H,22,23)
InChIKeyWHLGGWQTVOWGSW-UHFFFAOYSA-N
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 3603232) is N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is WHLGGWQTVOWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNOS/c20-16-14-2-1-13(21)6-15(14)24-17(16)18(23)22-19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12H,3-5,7-9H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 363.89 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3603232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).