(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

C42H40N6O8S — CID 87955513

IUPAC(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
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccccc4)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2)CC1
InChIInChI=1S/C42H40N6O8S/c1-29(49)43-21-25-45(26-22-43)37(51)19-15-33-13-17-35(41(47(53)54)39(33)31-9-5-3-6-10-31)57-36-18-14-34(40(42(36)48(55)56)32-11-7-4-8-12-32)16-20-38(52)46-27-23-44(24-28-46)30(2)50/h3-20H,21-28H2,1-2H3/b19-15+,20-16+
InChIKeyWWYVAXTVDYEYQP-MXWIWYRXSA-N
MW788.88 g/mol
LogP6.40
Rot. Bonds10

About (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

(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 (PubChem CID 87955513) has the molecular formula C42H40N6O8S and a molecular weight of 788.88 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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one
PubChem CID87955513
Molecular FormulaC42H40N6O8S
Molecular Weight788.88 g/mol
Exact Mass788.26
IUPAC Name(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
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(-c4ccccc4)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2)CC1
InChIInChI=1S/C42H40N6O8S/c1-29(49)43-21-25-45(26-22-43)37(51)19-15-33-13-17-35(41(47(53)54)39(33)31-9-5-3-6-10-31)57-36-18-14-34(40(42(36)48(55)56)32-11-7-4-8-12-32)16-20-38(52)46-27-23-44(24-28-46)30(2)50/h3-20H,21-28H2,1-2H3/b19-15+,20-16+
InChIKeyWWYVAXTVDYEYQP-MXWIWYRXSA-N
XLogP6.40
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 56.40
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'}

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Related Compounds

(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
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
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
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
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202824
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
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-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
1-[(E)-3-[4-[4-[(E)-3-(2-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-2-carboxylic acid
CID 87955809

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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one (CID 87955513) is (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.
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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]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(-c4ccccc4)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2)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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one?
The InChIKey is WWYVAXTVDYEYQP-MXWIWYRXSA-N. The full InChI is InChI=1S/C42H40N6O8S/c1-29(49)43-21-25-45(26-22-43)37(51)19-15-33-13-17-35(41(47(53)54)39(33)31-9-5-3-6-10-31)57-36-18-14-34(40(42(36)48(55)56)32-11-7-4-8-12-32)16-20-38(52)46-27-23-44(24-28-46)30(2)50/h3-20H,21-28H2,1-2H3/b19-15+,20-16+.
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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one?
(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 has a molecular weight of 788.88 g/mol, XLogP of 6.40, 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]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 87955513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).