methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate

C15H11N3O6S — CID 30122780

IUPACmethyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2sccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O6S/c1-23-15(20)9-2-3-12(11(6-9)18(21)22)24-8-13(19)17-14-10(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,17,19)
InChIKeyIEURKFOYFXXCKR-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.33
Rot. Bonds6

About methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30122780) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30122780
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Namemethyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2sccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O6S/c1-23-15(20)9-2-3-12(11(6-9)18(21)22)24-8-13(19)17-14-10(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,17,19)
InChIKeyIEURKFOYFXXCKR-UHFFFAOYSA-N
XLogP2.33
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122355
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
CID 2117847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate (CID 30122780) is methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)Nc2sccc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is IEURKFOYFXXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c1-23-15(20)9-2-3-12(11(6-9)18(21)22)24-8-13(19)17-14-10(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,17,19).
What are the key properties of methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 361.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).