N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C20H24N3OS2+ — CID 11944218

IUPACN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)c2C#N)C1
InChIInChI=1S/C20H23N3OS2/c1-13-6-7-14-15(11-21)20(26-18(14)10-13)22-19(24)12-23-8-2-4-16(23)17-5-3-9-25-17/h3,5,9,13,16H,2,4,6-8,10,12H2,1H3,(H,22,24)/p+1/t13-,16+/m0/s1
InChIKeyJGFLSOKBXCEWQX-XJKSGUPXSA-O
MW386.57 g/mol
LogP3.16
Rot. Bonds4

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 11944218) has the molecular formula C20H24N3OS2+ and a molecular weight of 386.57 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID11944218
Molecular FormulaC20H24N3OS2+
Molecular Weight386.57 g/mol
Exact Mass386.14
IUPAC NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)c2C#N)C1
InChIInChI=1S/C20H23N3OS2/c1-13-6-7-14-15(11-21)20(26-18(14)10-13)22-19(24)12-23-8-2-4-16(23)17-5-3-9-25-17/h3,5,9,13,16H,2,4,6-8,10,12H2,1H3,(H,22,24)/p+1/t13-,16+/m0/s1
InChIKeyJGFLSOKBXCEWQX-XJKSGUPXSA-O
XLogP3.16
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide with MolForge

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2576820
methyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9446810
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2090177
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7789028
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 7826037

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 11944218) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is JGFLSOKBXCEWQX-XJKSGUPXSA-O. The full InChI is InChI=1S/C20H23N3OS2/c1-13-6-7-14-15(11-21)20(26-18(14)10-13)22-19(24)12-23-8-2-4-16(23)17-5-3-9-25-17/h3,5,9,13,16H,2,4,6-8,10,12H2,1H3,(H,22,24)/p+1/t13-,16+/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 386.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11944218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).