N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C21H23Cl2NOS — CID 7529838

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2NOS/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)24-20(25)19-18(23)16-3-2-15(22)7-17(16)26-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,24,25)/t11-,12?,13?,14?,21?/m0/s1
InChIKeyXLAGODFVKWSRES-OWFXSXJRSA-N
MW408.39 g/mol
LogP6.54
Rot. Bonds3

About N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 7529838) has the molecular formula C21H23Cl2NOS and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID7529838
Molecular FormulaC21H23Cl2NOS
Molecular Weight408.39 g/mol
Exact Mass407.09
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2NOS/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)24-20(25)19-18(23)16-3-2-15(22)7-17(16)26-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,24,25)/t11-,12?,13?,14?,21?/m0/s1
InChIKeyXLAGODFVKWSRES-OWFXSXJRSA-N
XLogP6.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 7529838) is N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1sc2cc(Cl)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is XLAGODFVKWSRES-OWFXSXJRSA-N. The full InChI is InChI=1S/C21H23Cl2NOS/c1-11(21-8-12-4-13(9-21)6-14(5-12)10-21)24-20(25)19-18(23)16-3-2-15(22)7-17(16)26-19/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,24,25)/t11-,12?,13?,14?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7529838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).