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

C19H20ClNOS — CID 4316342

IUPACN-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-17(16)18(22)21-19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,21,22)
InChIKeyLWKKWXRHFRIRNF-UHFFFAOYSA-N
MW345.90 g/mol
LogP5.25
Rot. Bonds2

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

N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4316342) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4316342
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC NameN-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-17(16)18(22)21-19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,21,22)
InChIKeyLWKKWXRHFRIRNF-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.90
LogP ≤ 55.25
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-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide (CID 4316342) is N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is LWKKWXRHFRIRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-17(16)18(22)21-19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,21,22).
What are the key properties of N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(1-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 345.90 g/mol, XLogP of 5.25, 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-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4316342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).