6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C22H20N2OS2 — CID 24597293

IUPAC6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)Nc1ccc(SCc3cccnc3)cc1)C2
InChIInChI=1S/C22H20N2OS2/c1-15-4-5-17-12-21(27-20(17)11-15)22(25)24-18-6-8-19(9-7-18)26-14-16-3-2-10-23-13-16/h2-11,13,21H,12,14H2,1H3,(H,24,25)
InChIKeyHTISECVYNFWFBO-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.34
Rot. Bonds5

About 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 24597293) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID24597293
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)Nc1ccc(SCc3cccnc3)cc1)C2
InChIInChI=1S/C22H20N2OS2/c1-15-4-5-17-12-21(27-20(17)11-15)22(25)24-18-6-8-19(9-7-18)26-14-16-3-2-10-23-13-16/h2-11,13,21H,12,14H2,1H3,(H,24,25)
InChIKeyHTISECVYNFWFBO-UHFFFAOYSA-N
XLogP5.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42883964
(2S)-6-methyl-N-phenyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25399675
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
CID 55929053
1,1-dioxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thiolane-3-carboxamide
CID 55468735
4-hydroxy-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 119838684
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
N-(3-bromophenyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931033
2-(4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46668908
2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 55773051
1-(benzenesulfonyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-2-carboxamide
CID 55468628
methyl (2R,3R,5R)-3-methyl-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]oxolane-2-carboxylate
CID 166248094

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 24597293) is 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)SC(C(=O)Nc1ccc(SCc3cccnc3)cc1)C2.
What is the InChIKey of 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is HTISECVYNFWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-15-4-5-17-12-21(27-20(17)11-15)22(25)24-18-6-8-19(9-7-18)26-14-16-3-2-10-23-13-16/h2-11,13,21H,12,14H2,1H3,(H,24,25).
What are the key properties of 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 392.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24597293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).