(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

C24H18N2O3S — CID 19561490

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C24H18N2O3S/c27-23(24-15-13-22(30-24)17-18-5-2-1-3-6-18)14-12-19-7-4-16-25(19)20-8-10-21(11-9-20)26(28)29/h1-16H,17H2/b14-12+
InChIKeyUDINNXBLIPBLOZ-WYMLVPIESA-N
MW414.49 g/mol
LogP5.93
Rot. Bonds7

About (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19561490) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19561490
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C24H18N2O3S/c27-23(24-15-13-22(30-24)17-18-5-2-1-3-6-18)14-12-19-7-4-16-25(19)20-8-10-21(11-9-20)26(28)29/h1-16H,17H2/b14-12+
InChIKeyUDINNXBLIPBLOZ-WYMLVPIESA-N
XLogP5.93
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
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

(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19563446
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 4709886
(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19561482
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 4709883
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006
(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 19561333
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 19563052
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 3548751
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709815
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19561490) is (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is O=C(/C=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is UDINNXBLIPBLOZ-WYMLVPIESA-N. The full InChI is InChI=1S/C24H18N2O3S/c27-23(24-15-13-22(30-24)17-18-5-2-1-3-6-18)14-12-19-7-4-16-25(19)20-8-10-21(11-9-20)26(28)29/h1-16H,17H2/b14-12+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 414.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).