1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one

C24H26Cl2N2O2S — CID 22498421

IUPAC1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N2O2S/c1-15(2)18-7-5-6-8-20(18)31-21-10-9-19(22(25)23(21)26)16(3)24(30)28-13-11-27(12-14-28)17(4)29/h5-10,15H,3,11-14H2,1-2,4H3
InChIKeySFMGSIWGFRTGIX-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.97
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 22498421) has the molecular formula C24H26Cl2N2O2S and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
PubChem CID22498421
Molecular FormulaC24H26Cl2N2O2S
Molecular Weight477.46 g/mol
Exact Mass476.11
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N2O2S/c1-15(2)18-7-5-6-8-20(18)31-21-10-9-19(22(25)23(21)26)16(3)24(30)28-13-11-27(12-14-28)17(4)29/h5-10,15H,3,11-14H2,1-2,4H3
InChIKeySFMGSIWGFRTGIX-UHFFFAOYSA-N
XLogP5.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one (CID 22498421) is 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one is C=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is SFMGSIWGFRTGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2S/c1-15(2)18-7-5-6-8-20(18)31-21-10-9-19(22(25)23(21)26)16(3)24(30)28-13-11-27(12-14-28)17(4)29/h5-10,15H,3,11-14H2,1-2,4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 477.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 22498421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).