N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H28N4O8S — CID 99679221

IUPACN-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1OC
InChIInChI=1S/C34H28N4O8S/c1-45-28-13-6-10-22(31(28)46-2)18-27(36-32(40)21-8-4-3-5-9-21)33(41)35-23-11-7-12-26(19-23)47-29-20-30(39)37(34(29)42)24-14-16-25(17-15-24)38(43)44/h3-19,29H,20H2,1-2H3,(H,35,41)(H,36,40)/b27-18-/t29-/m1/s1
InChIKeyWFTNFDPJYZLPNO-LAUBZIAYSA-N
MW652.69 g/mol
LogP5.45
Rot. Bonds11

About N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679221) has the molecular formula C34H28N4O8S and a molecular weight of 652.69 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID99679221
Molecular FormulaC34H28N4O8S
Molecular Weight652.69 g/mol
Exact Mass652.16
IUPAC NameN-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1OC
InChIInChI=1S/C34H28N4O8S/c1-45-28-13-6-10-22(31(28)46-2)18-27(36-32(40)21-8-4-3-5-9-21)33(41)35-23-11-7-12-26(19-23)47-29-20-30(39)37(34(29)42)24-14-16-25(17-15-24)38(43)44/h3-19,29H,20H2,1-2H3,(H,35,41)(H,36,40)/b27-18-/t29-/m1/s1
InChIKeyWFTNFDPJYZLPNO-LAUBZIAYSA-N
XLogP5.45
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 55.45
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19057631
N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679752
N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679836
N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679805
N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679654
ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124657270
N-[(Z)-1-(3-methylphenyl)-3-[3-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99129823
N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19057590
N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679560
ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99679842
4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 124656929
N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679778

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679221) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)c1OC.
What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WFTNFDPJYZLPNO-LAUBZIAYSA-N. The full InChI is InChI=1S/C34H28N4O8S/c1-45-28-13-6-10-22(31(28)46-2)18-27(36-32(40)21-8-4-3-5-9-21)33(41)35-23-11-7-12-26(19-23)47-29-20-30(39)37(34(29)42)24-14-16-25(17-15-24)38(43)44/h3-19,29H,20H2,1-2H3,(H,35,41)(H,36,40)/b27-18-/t29-/m1/s1.
What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.69 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).