(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C16H15NO5S — CID 55367926

IUPAC(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H15NO5S/c1-11-6-8-15(23-11)14(18)7-9-16(19)22-10-12-4-2-3-5-13(12)17(20)21/h2-6,8H,7,9-10H2,1H3
InChIKeyWTGBVRYFKCBJDM-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.67
Rot. Bonds7

About (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55367926) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55367926
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H15NO5S/c1-11-6-8-15(23-11)14(18)7-9-16(19)22-10-12-4-2-3-5-13(12)17(20)21/h2-6,8H,7,9-10H2,1H3
InChIKeyWTGBVRYFKCBJDM-UHFFFAOYSA-N
XLogP3.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.67
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

4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367907
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874110
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
CID 78862381

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55367926) is (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is WTGBVRYFKCBJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11-6-8-15(23-11)14(18)7-9-16(19)22-10-12-4-2-3-5-13(12)17(20)21/h2-6,8H,7,9-10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 333.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).