2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide

C21H29N2OS2+ — CID 7440460

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
SMILESCc1ccc(C)c(SCC(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCCC2)c1
InChIInChI=1S/C21H28N2OS2/c1-15-8-9-16(2)19(13-15)26-14-20(24)22-17(3)21(18-7-6-12-25-18)23-10-4-5-11-23/h6-9,12-13,17,21H,4-5,10-11,14H2,1-3H3,(H,22,24)/p+1/t17-,21+/m0/s1
InChIKeyCHZRUARDNGCBKD-LAUBAEHRSA-O
MW389.61 g/mol
LogP3.38
Rot. Bonds7

About 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide (PubChem CID 7440460) has the molecular formula C21H29N2OS2+ and a molecular weight of 389.61 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
PubChem CID7440460
Molecular FormulaC21H29N2OS2+
Molecular Weight389.61 g/mol
Exact Mass389.17
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
SMILESCc1ccc(C)c(SCC(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCCC2)c1
InChIInChI=1S/C21H28N2OS2/c1-15-8-9-16(2)19(13-15)26-14-20(24)22-17(3)21(18-7-6-12-25-18)23-10-4-5-11-23/h6-9,12-13,17,21H,4-5,10-11,14H2,1-3H3,(H,22,24)/p+1/t17-,21+/m0/s1
InChIKeyCHZRUARDNGCBKD-LAUBAEHRSA-O
XLogP3.38
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-amino-2-methylphenyl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 79140976
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544
2-(2-amino-4-methylphenyl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 43302605
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900
1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
2-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
2-(2,5-dimethylanilino)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17499470
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide (CID 7440460) is 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide is Cc1ccc(C)c(SCC(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCCC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide?
The InChIKey is CHZRUARDNGCBKD-LAUBAEHRSA-O. The full InChI is InChI=1S/C21H28N2OS2/c1-15-8-9-16(2)19(13-15)26-14-20(24)22-17(3)21(18-7-6-12-25-18)23-10-4-5-11-23/h6-9,12-13,17,21H,4-5,10-11,14H2,1-3H3,(H,22,24)/p+1/t17-,21+/m0/s1.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide has a molecular weight of 389.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide is sourced from PubChem (CID 7440460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).