2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C24H19Cl2F2N2O3S2+ — CID 2329298

IUPAC2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC[NH+]1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C24H18Cl2F2N2O3S2/c25-19-15-3-1-13(27)11-17(15)34-21(19)23(31)30-7-5-29(6-8-30)9-10-33-24(32)22-20(26)16-4-2-14(28)12-18(16)35-22/h1-4,11-12H,5-10H2/p+1
InChIKeyKXJKSWDYDIAODU-UHFFFAOYSA-O
MW556.46 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2329298) has the molecular formula C24H19Cl2F2N2O3S2+ and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2329298
Molecular FormulaC24H19Cl2F2N2O3S2+
Molecular Weight556.46 g/mol
Exact Mass555.02
IUPAC Name2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC[NH+]1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C24H18Cl2F2N2O3S2/c25-19-15-3-1-13(27)11-17(15)34-21(19)23(31)30-7-5-29(6-8-30)9-10-33-24(32)22-20(26)16-4-2-14(28)12-18(16)35-22/h1-4,11-12H,5-10H2/p+1
InChIKeyKXJKSWDYDIAODU-UHFFFAOYSA-O
XLogP4.90
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2329298) is 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC[NH+]1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KXJKSWDYDIAODU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18Cl2F2N2O3S2/c25-19-15-3-1-13(27)11-17(15)34-21(19)23(31)30-7-5-29(6-8-30)9-10-33-24(32)22-20(26)16-4-2-14(28)12-18(16)35-22/h1-4,11-12H,5-10H2/p+1.
What are the key properties of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 556.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).