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

C19H21NOS — CID 3366638

IUPACN-(1-adamantyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2s1
InChIInChI=1S/C19H21NOS/c21-18(17-8-15-3-1-2-4-16(15)22-17)20-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H,20,21)
InChIKeyFZQKHEMIMOZEAB-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.60
Rot. Bonds2

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

N-(1-adamantyl)-1-benzothiophene-2-carboxamide (PubChem CID 3366638) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(1-adamantyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-benzothiophene-2-carboxamide
PubChem CID3366638
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC NameN-(1-adamantyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2s1
InChIInChI=1S/C19H21NOS/c21-18(17-8-15-3-1-2-4-16(15)22-17)20-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H,20,21)
InChIKeyFZQKHEMIMOZEAB-UHFFFAOYSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-benzothiophene-2-carboxamide (CID 3366638) is N-(1-adamantyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-benzothiophene-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2s1.
What is the InChIKey of N-(1-adamantyl)-1-benzothiophene-2-carboxamide?
The InChIKey is FZQKHEMIMOZEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c21-18(17-8-15-3-1-2-4-16(15)22-17)20-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H,20,21).
What are the key properties of N-(1-adamantyl)-1-benzothiophene-2-carboxamide?
N-(1-adamantyl)-1-benzothiophene-2-carboxamide has a molecular weight of 311.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3366638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).