3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide

C23H21NO2S2 — CID 97088752

IUPAC3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1sc2ccccc2c1C[S@@](C)=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H21NO2S2/c1-15(17-12-11-16-7-3-4-8-18(16)13-17)24-23(25)22-20(14-28(2)26)19-9-5-6-10-21(19)27-22/h3-13,15H,14H2,1-2H3,(H,24,25)/t15-,28-/m1/s1
InChIKeyAOECQIVRTWITAH-WQIZZMQYSA-N
MW407.56 g/mol
LogP5.42
Rot. Bonds5

About 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide

3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide (PubChem CID 97088752) has the molecular formula C23H21NO2S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide
PubChem CID97088752
Molecular FormulaC23H21NO2S2
Molecular Weight407.56 g/mol
Exact Mass407.10
IUPAC Name3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1sc2ccccc2c1C[S@@](C)=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H21NO2S2/c1-15(17-12-11-16-7-3-4-8-18(16)13-17)24-23(25)22-20(14-28(2)26)19-9-5-6-10-21(19)27-22/h3-13,15H,14H2,1-2H3,(H,24,25)/t15-,28-/m1/s1
InChIKeyAOECQIVRTWITAH-WQIZZMQYSA-N
XLogP5.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24503597
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
2-chloro-N-(1-naphthalen-2-ylethyl)benzamide
CID 2950656
2-methylsulfinyl-N-(1-naphthalen-2-ylethyl)propan-1-amine
CID 115896237
N-[(1R)-1-naphthalen-2-ylethyl]-2,2-diphenylacetamide
CID 7899729
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 54035615
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55748601
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
3-(methoxymethyl)-N-(1-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 55335651
2-(4-methoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 974464
N-[(1R)-1-naphthalen-2-ylethyl]pyridine-2-carboxamide
CID 26084577

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide (CID 97088752) is 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide is C[C@@H](NC(=O)c1sc2ccccc2c1C[S@@](C)=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AOECQIVRTWITAH-WQIZZMQYSA-N. The full InChI is InChI=1S/C23H21NO2S2/c1-15(17-12-11-16-7-3-4-8-18(16)13-17)24-23(25)22-20(14-28(2)26)19-9-5-6-10-21(19)27-22/h3-13,15H,14H2,1-2H3,(H,24,25)/t15-,28-/m1/s1.
What are the key properties of 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide?
3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-methylsulfinyl]methyl]-N-[(1R)-1-naphthalen-2-ylethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97088752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).