(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate

C15H15NO5S — CID 55817867

IUPAC(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO5S/c1-11-2-4-13(5-3-11)20-7-6-15(17)21-9-12-8-14(16(18)19)22-10-12/h2-5,8,10H,6-7,9H2,1H3
InChIKeyFWKKZQYLMKWPOG-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.48
Rot. Bonds7

About (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate

(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate (PubChem CID 55817867) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate
PubChem CID55817867
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO5S/c1-11-2-4-13(5-3-11)20-7-6-15(17)21-9-12-8-14(16(18)19)22-10-12/h2-5,8,10H,6-7,9H2,1H3
InChIKeyFWKKZQYLMKWPOG-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.48
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

5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 86808315
(3-methyl-1,2-oxazol-5-yl)methyl 3-(4-methylphenoxy)propanoate
CID 55443409
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999744
(5-chlorothiadiazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 55419183
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404
(5-nitrothiophen-3-yl)methanamine
CID 60749253
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
N-methoxy-3-(4-methylphenoxy)propanamide
CID 60716976

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate (CID 55817867) is (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate?
The InChIKey is FWKKZQYLMKWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11-2-4-13(5-3-11)20-7-6-15(17)21-9-12-8-14(16(18)19)22-10-12/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate?
(5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate has a molecular weight of 321.35 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)methyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55817867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).