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

C42H38Br2N6O8S — CID 87955703

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccccc4Br)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2Br)CC1
InChIInChI=1S/C42H38Br2N6O8S/c1-27(51)45-19-23-47(24-20-45)37(53)17-13-29-11-15-35(41(49(55)56)39(29)31-7-3-5-9-33(31)43)59-36-16-12-30(14-18-38(54)48-25-21-46(22-26-48)28(2)52)40(42(36)50(57)58)32-8-4-6-10-34(32)44/h3-18H,19-26H2,1-2H3/b17-13+,18-14+
InChIKeyPYQINNFGKBWYPR-HBKJEHTGSA-N
MW946.67 g/mol
LogP7.92
Rot. Bonds10

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 87955703) has the molecular formula C42H38Br2N6O8S and a molecular weight of 946.67 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
PubChem CID87955703
Molecular FormulaC42H38Br2N6O8S
Molecular Weight946.67 g/mol
Exact Mass944.08
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccccc4Br)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2Br)CC1
InChIInChI=1S/C42H38Br2N6O8S/c1-27(51)45-19-23-47(24-20-45)37(53)17-13-29-11-15-35(41(49(55)56)39(29)31-7-3-5-9-33(31)43)59-36-16-12-30(14-18-38(54)48-25-21-46(22-26-48)28(2)52)40(42(36)50(57)58)32-8-4-6-10-34(32)44/h3-18H,19-26H2,1-2H3/b17-13+,18-14+
InChIKeyPYQINNFGKBWYPR-HBKJEHTGSA-N
XLogP7.92
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.67
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one
CID 87955513
1-(4-acetylpiperazin-1-yl)-3-[4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-pyrrolidin-1-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-pyrrolidin-1-ylphenyl)phenyl]prop-2-en-1-one
CID 91308092
N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperazin-1-yl]formamide
CID 87955639
1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
CID 91272725
methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperazine-2-carboxylate
CID 91550168
3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 54224917
1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 91049249
4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide
CID 54451983
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
CID 87955843
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
CID 87955216

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one (CID 87955703) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccccc4Br)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2Br)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is PYQINNFGKBWYPR-HBKJEHTGSA-N. The full InChI is InChI=1S/C42H38Br2N6O8S/c1-27(51)45-19-23-47(24-20-45)37(53)17-13-29-11-15-35(41(49(55)56)39(29)31-7-3-5-9-33(31)43)59-36-16-12-30(14-18-38(54)48-25-21-46(22-26-48)28(2)52)40(42(36)50(57)58)32-8-4-6-10-34(32)44/h3-18H,19-26H2,1-2H3/b17-13+,18-14+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 946.67 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 87955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).