4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid

C17H16Cl2N2O4S — CID 6464389

IUPAC4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C17H16Cl2N2O4S/c18-10-1-2-11-12(9-10)26-16(15(11)19)17(25)21-7-5-20(6-8-21)13(22)3-4-14(23)24/h1-2,9H,3-8H2,(H,23,24)
InChIKeyTVAILPZTSGYZPB-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.36
Rot. Bonds4

About 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 6464389) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID6464389
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C17H16Cl2N2O4S/c18-10-1-2-11-12(9-10)26-16(15(11)19)17(25)21-7-5-20(6-8-21)13(22)3-4-14(23)24/h1-2,9H,3-8H2,(H,23,24)
InChIKeyTVAILPZTSGYZPB-UHFFFAOYSA-N
XLogP3.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid (CID 6464389) is 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is TVAILPZTSGYZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c18-10-1-2-11-12(9-10)26-16(15(11)19)17(25)21-7-5-20(6-8-21)13(22)3-4-14(23)24/h1-2,9H,3-8H2,(H,23,24).
What are the key properties of 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 415.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 6464389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).