N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C20H14ClN3O4S — CID 2265887

IUPACN-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1
InChIInChI=1S/C20H14ClN3O4S/c21-14-6-8-15(9-7-14)22-19(25)17(23-20(26)18-5-2-10-29-18)12-13-3-1-4-16(11-13)24(27)28/h1-12H,(H,22,25)(H,23,26)/b17-12-
InChIKeyZZMMUEKRWNAMPZ-ATVHPVEESA-N
MW427.87 g/mol
LogP4.72
Rot. Bonds6

About N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 2265887) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID2265887
Molecular FormulaC20H14ClN3O4S
Molecular Weight427.87 g/mol
Exact Mass427.04
IUPAC NameN-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1
InChIInChI=1S/C20H14ClN3O4S/c21-14-6-8-15(9-7-14)22-19(25)17(23-20(26)18-5-2-10-29-18)12-13-3-1-4-16(11-13)24(27)28/h1-12H,(H,22,25)(H,23,26)/b17-12-
InChIKeyZZMMUEKRWNAMPZ-ATVHPVEESA-N
XLogP4.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 5442636
(2S)-N-[(1S)-1-[(2-chloro-4-nitrophenyl)carbamoyl]-2-phenylethyl]-4-methyl-2-[(2S)-3-methyl-2-(thiophen-2-ylformamido)butanamido]pentanamide
CID 11467858
N-(3-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 1334675
N-[1-{[(3-methylphenyl)amino]carbonyl}-2-(3-nitrophenyl)vinyl]-2-thiophenecarboxamide
CID 1893706
Thiophene-2-carboxylic acid [(Z)-1-(naphthalen-1-ylcarbamoyl)-2-(3-nitro-phenyl)-vinyl]-amide
CID 1916118
N-(4-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 5350016
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 25161802
2-chloro-5-nitro-N-thiophen-3-ylbenzamide
CID 60328362
N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 168275075
N-(4-{[(4-chlorophenyl)carbonyl]amino}phenyl)thiophene-2-carboxamide
CID 1349099
N-(3-{[(3-chlorophenyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
CID 1010286
N-[3-[(2-chlorophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1352893

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 2265887) is N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1.
What is the InChIKey of N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is ZZMMUEKRWNAMPZ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c21-14-6-8-15(9-7-14)22-19(25)17(23-20(26)18-5-2-10-29-18)12-13-3-1-4-16(11-13)24(27)28/h1-12H,(H,22,25)(H,23,26)/b17-12-.
What are the key properties of N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 427.87 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-chloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).