5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid

C17H18N2O3S — CID 164630486

IUPAC5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCc1cccc([C@H]2C(=O)NCCN2Cc2cc(C(=O)O)cs2)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-2-4-12(7-11)15-16(20)18-5-6-19(15)9-14-8-13(10-23-14)17(21)22/h2-4,7-8,10,15H,5-6,9H2,1H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyBMRPIPPCQMULDZ-HNNXBMFYSA-N
MW330.41 g/mol
LogP2.43
Rot. Bonds4

About 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid

5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 164630486) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid
PubChem CID164630486
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCc1cccc([C@H]2C(=O)NCCN2Cc2cc(C(=O)O)cs2)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-2-4-12(7-11)15-16(20)18-5-6-19(15)9-14-8-13(10-23-14)17(21)22/h2-4,7-8,10,15H,5-6,9H2,1H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyBMRPIPPCQMULDZ-HNNXBMFYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid (CID 164630486) is 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid is Cc1cccc([C@H]2C(=O)NCCN2Cc2cc(C(=O)O)cs2)c1.
What is the InChIKey of 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid?
The InChIKey is BMRPIPPCQMULDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-3-2-4-12(7-11)15-16(20)18-5-6-19(15)9-14-8-13(10-23-14)17(21)22/h2-4,7-8,10,15H,5-6,9H2,1H3,(H,18,20)(H,21,22)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid?
5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 164630486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).