(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate

C15H13NO6S — CID 10592888

IUPAC(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)s1
InChIInChI=1S/C15H13NO6S/c1-20-14-9-10(15(21-2)23-14)3-8-13(17)22-12-6-4-11(5-7-12)16(18)19/h3-9H,1-2H3/b8-3+
InChIKeyQXNVJOUYXUILCY-FPYGCLRLSA-N
MW335.34 g/mol
LogP3.29
Rot. Bonds6

About (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate

(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate (PubChem CID 10592888) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate
PubChem CID10592888
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)s1
InChIInChI=1S/C15H13NO6S/c1-20-14-9-10(15(21-2)23-14)3-8-13(17)22-12-6-4-11(5-7-12)16(18)19/h3-9H,1-2H3/b8-3+
InChIKeyQXNVJOUYXUILCY-FPYGCLRLSA-N
XLogP3.29
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
CID 54128769

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate (CID 10592888) is (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)s1.
What is the InChIKey of (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate?
The InChIKey is QXNVJOUYXUILCY-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-20-14-9-10(15(21-2)23-14)3-8-13(17)22-12-6-4-11(5-7-12)16(18)19/h3-9H,1-2H3/b8-3+.
What are the key properties of (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate has a molecular weight of 335.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 10592888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).