N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

C27H28N2OS2 — CID 10456979

IUPACN-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIInChI=1S/C27H28N2OS2/c1-28(2)17-10-18-29(27(30)26-19-22-13-6-8-15-24(22)32-26)23-14-7-9-16-25(23)31-20-21-11-4-3-5-12-21/h3-9,11-16,19H,10,17-18,20H2,1-2H3
InChIKeyJMYQNJICYNDYAT-UHFFFAOYSA-N
MW460.67 g/mol
LogP6.79
Rot. Bonds9

About N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide

N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 10456979) has the molecular formula C27H28N2OS2 and a molecular weight of 460.67 g/mol. Its IUPAC name is N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
PubChem CID10456979
Molecular FormulaC27H28N2OS2
Molecular Weight460.67 g/mol
Exact Mass460.16
IUPAC NameN-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIInChI=1S/C27H28N2OS2/c1-28(2)17-10-18-29(27(30)26-19-22-13-6-8-15-24(22)32-26)23-14-7-9-16-25(23)31-20-21-11-4-3-5-12-21/h3-9,11-16,19H,10,17-18,20H2,1-2H3
InChIKeyJMYQNJICYNDYAT-UHFFFAOYSA-N
XLogP6.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide (CID 10456979) is N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JMYQNJICYNDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS2/c1-28(2)17-10-18-29(27(30)26-19-22-13-6-8-15-24(22)32-26)23-14-7-9-16-25(23)31-20-21-11-4-3-5-12-21/h3-9,11-16,19H,10,17-18,20H2,1-2H3.
What are the key properties of N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide?
N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.67 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylphenyl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10456979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).