N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide

C19H19Cl2NOS — CID 5060042

IUPACN-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C19H19Cl2NOS/c20-13-2-1-3-14-15(13)16(21)17(24-14)18(23)22-19-7-10-4-11(8-19)6-12(5-10)9-19/h1-3,10-12H,4-9H2,(H,22,23)
InChIKeyNZBFBBZSJCTYGX-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.91
Rot. Bonds2

About N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide

N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 5060042) has the molecular formula C19H19Cl2NOS and a molecular weight of 380.34 g/mol. Its IUPAC name is N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
PubChem CID5060042
Molecular FormulaC19H19Cl2NOS
Molecular Weight380.34 g/mol
Exact Mass379.06
IUPAC NameN-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C19H19Cl2NOS/c20-13-2-1-3-14-15(13)16(21)17(24-14)18(23)22-19-7-10-4-11(8-19)6-12(5-10)9-19/h1-3,10-12H,4-9H2,(H,22,23)
InChIKeyNZBFBBZSJCTYGX-UHFFFAOYSA-N
XLogP5.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide (CID 5060042) is N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is NZBFBBZSJCTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NOS/c20-13-2-1-3-14-15(13)16(21)17(24-14)18(23)22-19-7-10-4-11(8-19)6-12(5-10)9-19/h1-3,10-12H,4-9H2,(H,22,23).
What are the key properties of N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide?
N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 380.34 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,4-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5060042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).