methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate

C19H17Cl2N3O5S — CID 2814480

IUPACmethyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O5S/c1-29-19(28)10-3-2-4-11(7-10)23-15(25)9-13-17(26)22-5-6-24(13)18(27)12-8-14(20)30-16(12)21/h2-4,7-8,13H,5-6,9H2,1H3,(H,22,26)(H,23,25)
InChIKeyXKJINDGFZYKKSQ-UHFFFAOYSA-N
MW470.33 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate

methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate (PubChem CID 2814480) has the molecular formula C19H17Cl2N3O5S and a molecular weight of 470.33 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
PubChem CID2814480
Molecular FormulaC19H17Cl2N3O5S
Molecular Weight470.33 g/mol
Exact Mass469.03
IUPAC Namemethyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O5S/c1-29-19(28)10-3-2-4-11(7-10)23-15(25)9-13-17(26)22-5-6-24(13)18(27)12-8-14(20)30-16(12)21/h2-4,7-8,13H,5-6,9H2,1H3,(H,22,26)(H,23,25)
InChIKeyXKJINDGFZYKKSQ-UHFFFAOYSA-N
XLogP2.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 40769227
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 6975983
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
(2S)-N-(3,4-dichlorophenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 2014037
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2981146
N-(3-chlorophenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17036645
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 97033684
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
2-[1-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 170904011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate (CID 2814480) is methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
The InChIKey is XKJINDGFZYKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O5S/c1-29-19(28)10-3-2-4-11(7-10)23-15(25)9-13-17(26)22-5-6-24(13)18(27)12-8-14(20)30-16(12)21/h2-4,7-8,13H,5-6,9H2,1H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate?
methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate has a molecular weight of 470.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2,5-dichlorothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2814480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).