N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

C20H15N3O4S — CID 5350016

IUPACN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15N3O4S/c24-19(11-6-14-3-1-4-17(13-14)23(26)27)21-15-7-9-16(10-8-15)22-20(25)18-5-2-12-28-18/h1-13H,(H,21,24)(H,22,25)/b11-6+
InChIKeyHQVFUAAMKXQUBP-IZZDOVSWSA-N
MW393.42 g/mol
LogP4.56
Rot. Bonds6

About N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide

N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 5350016) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID5350016
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC NameN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15N3O4S/c24-19(11-6-14-3-1-4-17(13-14)23(26)27)21-15-7-9-16(10-8-15)22-20(25)18-5-2-12-28-18/h1-13H,(H,21,24)(H,22,25)/b11-6+
InChIKeyHQVFUAAMKXQUBP-IZZDOVSWSA-N
XLogP4.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.56
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

N-(4-nitrophenyl)-2-(thiophen-2-yl)acetamide
CID 2970898
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-(4-methyl-3-nitrophenyl)-2-thienylcarboxamide
CID 839302
N-(3-{[(4-fluorophenyl)carbonyl]amino}phenyl)thiophene-2-carboxamide
CID 960351
N-{4-[(cyclopropylcarbonyl)amino]-2-methylphenyl}thiophene-2-carboxamide
CID 977091
N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
4,5-dimethyl-N-(2-methyl-4-nitrophenyl)thiophene-3-carboxamide
CID 2971457
N-{4-[(2-phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 3162290
N-[2-{3-nitrophenyl}-1-(1-piperidinylcarbonyl)vinyl]-2-thiophenecarboxamide
CID 1115889
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
N-(2-methyl-4-nitrophenyl)-3-(2-thienyl)acrylamide
CID 5736817

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide (CID 5350016) is N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is HQVFUAAMKXQUBP-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H15N3O4S/c24-19(11-6-14-3-1-4-17(13-14)23(26)27)21-15-7-9-16(10-8-15)22-20(25)18-5-2-12-28-18/h1-13H,(H,21,24)(H,22,25)/b11-6+.
What are the key properties of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide?
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 5350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).