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

C20H22ClNOS — CID 2886150

IUPACN-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C20H22ClNOS/c1-11-2-3-15-16(4-11)24-18(17(15)21)19(23)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14H,5-10H2,1H3,(H,22,23)
InChIKeyQWYQIVGLRJUVOG-UHFFFAOYSA-N
MW359.92 g/mol
LogP5.56
Rot. Bonds2

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

N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 2886150) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID2886150
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC NameN-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C20H22ClNOS/c1-11-2-3-15-16(4-11)24-18(17(15)21)19(23)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14H,5-10H2,1H3,(H,22,23)
InChIKeyQWYQIVGLRJUVOG-UHFFFAOYSA-N
XLogP5.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.56
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-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 2886150) is N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1.
What is the InChIKey of N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is QWYQIVGLRJUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-11-2-3-15-16(4-11)24-18(17(15)21)19(23)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14H,5-10H2,1H3,(H,22,23).
What are the key properties of N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-(1-adamantyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 359.92 g/mol, XLogP of 5.56, 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-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2886150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).