(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

C22H23N3O5S — CID 11539474

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5S/c1-16(26)23-11-13-24(14-12-23)22(27)10-4-17-3-9-21(20(15-17)25(28)29)31-19-7-5-18(30-2)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyXRFZMGVQKFWOTL-ONNFQVAWSA-N
MW441.51 g/mol
LogP3.46
Rot. Bonds6

About (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 11539474) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID11539474
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5S/c1-16(26)23-11-13-24(14-12-23)22(27)10-4-17-3-9-21(20(15-17)25(28)29)31-19-7-5-18(30-2)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyXRFZMGVQKFWOTL-ONNFQVAWSA-N
XLogP3.46
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202824
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
CID 174436614
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 11539474) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is COc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is XRFZMGVQKFWOTL-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16(26)23-11-13-24(14-12-23)22(27)10-4-17-3-9-21(20(15-17)25(28)29)31-19-7-5-18(30-2)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 441.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 11539474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).