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

C21H17N3O4S — CID 5442636

IUPACN-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-7-9-16(10-8-14)22-20(25)18(23-21(26)19-6-3-11-29-19)13-15-4-2-5-17(12-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+
InChIKeyALRFYNNXRDWKFF-QGOAFFKASA-N
MW407.45 g/mol
LogP4.37
Rot. Bonds6

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

N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5442636) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5442636
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-7-9-16(10-8-14)22-20(25)18(23-21(26)19-6-3-11-29-19)13-15-4-2-5-17(12-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+
InChIKeyALRFYNNXRDWKFF-QGOAFFKASA-N
XLogP4.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5442636) is N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is ALRFYNNXRDWKFF-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14-7-9-16(10-8-14)22-20(25)18(23-21(26)19-6-3-11-29-19)13-15-4-2-5-17(12-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+.
What are the key properties of N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5442636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).