2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide

C23H23Cl2N3O3S — CID 22196717

IUPAC2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C23H23Cl2N3O3S/c1-2-31-18-6-4-3-5-17(18)26-20(29)14-27-9-11-28(12-10-27)23(30)22-21(25)16-8-7-15(24)13-19(16)32-22/h3-8,13H,2,9-12,14H2,1H3,(H,26,29)
InChIKeyAQMOIPBPLKQGOO-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.00
Rot. Bonds6

About 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide

2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 22196717) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID22196717
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C23H23Cl2N3O3S/c1-2-31-18-6-4-3-5-17(18)26-20(29)14-27-9-11-28(12-10-27)23(30)22-21(25)16-8-7-15(24)13-19(16)32-22/h3-8,13H,2,9-12,14H2,1H3,(H,26,29)
InChIKeyAQMOIPBPLKQGOO-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196721
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22196672
2-[4-(2,5-dichlorophenyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 163391607
N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469217
N-(3-cyanothiophen-2-yl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196757
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 17255125
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 86345330

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide (CID 22196717) is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is AQMOIPBPLKQGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-2-31-18-6-4-3-5-17(18)26-20(29)14-27-9-11-28(12-10-27)23(30)22-21(25)16-8-7-15(24)13-19(16)32-22/h3-8,13H,2,9-12,14H2,1H3,(H,26,29).
What are the key properties of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide?
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 492.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 22196717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).