methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate

C14H14N2O4S — CID 82886928

IUPACmethyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)8-12-6-7-13(21-12)9-15-10-2-4-11(5-3-10)16(18)19/h2-7,15H,8-9H2,1H3
InChIKeyZGUNJVVKTHNDRX-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82886928) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
PubChem CID82886928
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)8-12-6-7-13(21-12)9-15-10-2-4-11(5-3-10)16(18)19/h2-7,15H,8-9H2,1H3
InChIKeyZGUNJVVKTHNDRX-UHFFFAOYSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate 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

methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
CID 82887380
methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82886699
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate (CID 82886928) is methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is ZGUNJVVKTHNDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-20-14(17)8-12-6-7-13(21-12)9-15-10-2-4-11(5-3-10)16(18)19/h2-7,15H,8-9H2,1H3.
What are the key properties of methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 306.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82886928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).