ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate

C23H21NO5S — CID 67837067

IUPACethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate
SMILESCCOC(=O)CCCc1sc(C(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-2-29-22(25)13-7-12-20-19(16-8-4-3-5-9-16)15-21(30-20)23(26)17-10-6-11-18(14-17)24(27)28/h3-6,8-11,14-15H,2,7,12-13H2,1H3
InChIKeyIECNBJSIGSXRAZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.44
Rot. Bonds9

About ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate

ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate (PubChem CID 67837067) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate
PubChem CID67837067
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Nameethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate
SMILESCCOC(=O)CCCc1sc(C(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-2-29-22(25)13-7-12-20-19(16-8-4-3-5-9-16)15-21(30-20)23(26)17-10-6-11-18(14-17)24(27)28/h3-6,8-11,14-15H,2,7,12-13H2,1H3
InChIKeyIECNBJSIGSXRAZ-UHFFFAOYSA-N
XLogP5.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate
CID 54518293
ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
CID 89048060
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
CID 10860899
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate (CID 67837067) is ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate is CCOC(=O)CCCc1sc(C(=O)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1.
What is the InChIKey of ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate?
The InChIKey is IECNBJSIGSXRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-2-29-22(25)13-7-12-20-19(16-8-4-3-5-9-16)15-21(30-20)23(26)17-10-6-11-18(14-17)24(27)28/h3-6,8-11,14-15H,2,7,12-13H2,1H3.
What are the key properties of ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate?
ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate has a molecular weight of 423.49 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate is sourced from PubChem (CID 67837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).