3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal

C20H15NO4S — CID 72996712

IUPAC3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C=C(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15NO4S/c1-25-19-9-6-15(20-3-2-10-26-20)11-16(19)12-17(13-22)14-4-7-18(8-5-14)21(23)24/h2-13H,1H3
InChIKeyXEXAICUJSXZFNK-UHFFFAOYSA-N
MW365.41 g/mol
LogP5.07
Rot. Bonds6

About 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal

3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal (PubChem CID 72996712) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
PubChem CID72996712
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
SMILESCOc1ccc(-c2cccs2)cc1C=C(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15NO4S/c1-25-19-9-6-15(20-3-2-10-26-20)11-16(19)12-17(13-22)14-4-7-18(8-5-14)21(23)24/h2-13H,1H3
InChIKeyXEXAICUJSXZFNK-UHFFFAOYSA-N
XLogP5.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal
CID 73004626
2-(4-nitrophenyl)thiophene
CID 609512
2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 73038528
3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
CID 73007166
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
methyl 2-(2-formyl-4-thiophen-2-ylphenoxy)acetate
CID 828493
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal (CID 72996712) is 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal is COc1ccc(-c2cccs2)cc1C=C(C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
The InChIKey is XEXAICUJSXZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-25-19-9-6-15(20-3-2-10-26-20)11-16(19)12-17(13-22)14-4-7-18(8-5-14)21(23)24/h2-13H,1H3.
What are the key properties of 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal?
3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal has a molecular weight of 365.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-thiophen-2-ylphenyl)-2-(4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 72996712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).