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

C19H20ClNOS — CID 894155

IUPACN-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-18(16)19(22)21-17-12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,17H,5-9H2,(H,21,22)
InChIKeyPCFGRYUATHWMFV-UHFFFAOYSA-N
MW345.90 g/mol
LogP5.11
Rot. Bonds2

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

N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 894155) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID894155
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC NameN-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-18(16)19(22)21-17-12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,17H,5-9H2,(H,21,22)
InChIKeyPCFGRYUATHWMFV-UHFFFAOYSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide (CID 894155) is N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is PCFGRYUATHWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS/c20-16-14-3-1-2-4-15(14)23-18(16)19(22)21-17-12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,17H,5-9H2,(H,21,22).
What are the key properties of N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 345.90 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).