2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

C23H22N2O4S — CID 24503652

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)sc2ccccc12
InChIInChI=1S/C23H22N2O4S/c1-15-16-6-2-5-9-20(16)30-21(15)23(27)25-12-10-24(11-13-25)22(26)19-14-28-17-7-3-4-8-18(17)29-19/h2-9,19H,10-14H2,1H3
InChIKeyHFCKJZGRPKNHQT-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.33
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 24503652) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID24503652
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)sc2ccccc12
InChIInChI=1S/C23H22N2O4S/c1-15-16-6-2-5-9-20(16)30-21(15)23(27)25-12-10-24(11-13-25)22(26)19-14-28-17-7-3-4-8-18(17)29-19/h2-9,19H,10-14H2,1H3
InChIKeyHFCKJZGRPKNHQT-UHFFFAOYSA-N
XLogP3.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 24503652) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)sc2ccccc12.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is HFCKJZGRPKNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-15-16-6-2-5-9-20(16)30-21(15)23(27)25-12-10-24(11-13-25)22(26)19-14-28-17-7-3-4-8-18(17)29-19/h2-9,19H,10-14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24503652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).